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data/psi4-1.3.2/psi4/driver/plugin.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/__init__.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/dft/__init__.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/dft/dft_builder.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/dft/gga_functionals.py: ASCII text data/psi4-1.3.2/psi4/driver/procrouting/dft/lda_functionals.py: ASCII text data/psi4-1.3.2/psi4/driver/procrouting/dft/libxc_functionals.py: ASCII text data/psi4-1.3.2/psi4/driver/procrouting/dft/mgga_functionals.py: ASCII text data/psi4-1.3.2/psi4/driver/procrouting/dft/superfunctionals.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/dft/dh_functionals.py: ASCII text data/psi4-1.3.2/psi4/driver/procrouting/dft/hyb_functionals.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/empirical_dispersion.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/findif_response_utils/__init__.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/findif_response_utils/data_collection_helper.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/findif_response_utils/db_helper.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/interface_cfour.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/libcubeprop/__init__.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/libcubeprop/cubeprop.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/mcscf/__init__.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/mcscf/augmented_hessian.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/mcscf/mcscf_solver.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/proc.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/proc_table.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/proc_util.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/response/__init__.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/response/scf_products.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/response/scf_response.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/roa.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/sapt/__init__.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/sapt/fisapt_proc.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/sapt/sapt_jk_terms.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/sapt/sapt_mp2_terms.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/sapt/sapt_proc.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/sapt/sapt_sf_terms.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/sapt/sapt_util.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/scf_proc/__init__.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/scf_proc/efp.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/procrouting/scf_proc/scf_iterator.py: Objective-C source, ASCII text data/psi4-1.3.2/psi4/driver/procrouting/wrappers_cfour.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/psifiles.py: ASCII text data/psi4-1.3.2/psi4/driver/qcdb/__init__.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/align.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/basislist.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/basislistdunning.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/basislistother.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/bfs.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/cfour.py: Python script, ASCII text executable, with very long lines data/psi4-1.3.2/psi4/driver/qcdb/datastructures.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/dbproc.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/dbwrap.py: Python script, ASCII text executable, with very long lines data/psi4-1.3.2/psi4/driver/qcdb/exceptions.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/gradparse.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/hessparse.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/interface_gcp.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/intf_dftd3/__init__.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/intf_dftd3/dashparam.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/intf_dftd3/runner.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/intf_dftd3/worker.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/jajo.py: ASCII text data/psi4-1.3.2/psi4/driver/qcdb/libmintsbasisset.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/libmintsbasissetparser.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/libmintscoordentry.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/libmintsgshell.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/libmintsmolecule.py: Python script, ASCII text executable, with very long lines data/psi4-1.3.2/psi4/driver/qcdb/libmintspointgrp.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/modelchems.py: Python script, ASCII text executable, with very long lines data/psi4-1.3.2/psi4/driver/qcdb/molecule.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/molpro.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/molpro2.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/molpro_basissets.py: ASCII text data/psi4-1.3.2/psi4/driver/qcdb/mpl.py: Objective-C source, ASCII text, with very long lines data/psi4-1.3.2/psi4/driver/qcdb/options.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/orca.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/orient.py: Objective-C source, ASCII text data/psi4-1.3.2/psi4/driver/qcdb/parker.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/pdict.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/psiutil.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/psivardefs.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/psivarrosetta.py: ASCII text data/psi4-1.3.2/psi4/driver/qcdb/pytest/addons.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/pytest/test_bfs.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/pytest/test_dftd3.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/pytest/test_from_string.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/pytest/test_mints4.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/pytest/test_mints5_molecule_symmetry.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/pytest/test_mints9_basisset.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/pytest/test_to_string.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/pytest/utils.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/qcformat.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/qchem.py: Objective-C source, ASCII text data/psi4-1.3.2/psi4/driver/qcdb/qcprog_psi4.py: Objective-C source, ASCII text data/psi4-1.3.2/psi4/driver/qcdb/subsetgenerator.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/tests/bfs1/input.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/tests/litdb1/mard_data.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/tests/orient1/input.dat: ASCII text data/psi4-1.3.2/psi4/driver/qcdb/textables.py: Python script, ASCII text executable, with very long lines data/psi4-1.3.2/psi4/driver/qcdb/util/__init__.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/util/gph_uno_bipartite.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/util/mpl.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/util/np_blockwise.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/util/np_rand3drot.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/util/regex.py: ASCII text data/psi4-1.3.2/psi4/driver/qcdb/util/scipy_hungarian.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/vecutil.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qcdb/vib.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/qmmm.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/source.template: ASCII text data/psi4-1.3.2/psi4/driver/util/__init__.py: ASCII text data/psi4-1.3.2/psi4/driver/util/filesystem.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/driver/util/tty/__init__.py: 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ASCII text data/psi4-1.3.2/psi4/src/psi4/psimrcc/psimrcc.cc: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/psimrcc/psimrcc.h: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/psimrcc/sort.cc: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/psimrcc/sort.h: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/psimrcc/sort_mrpt2.cc: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/psimrcc/sort_out_of_core.cc: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/psimrcc/special_matrices.cc: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/psimrcc/special_matrices.h: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/psimrcc/transform.cc: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/psimrcc/transform.h: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/psimrcc/transform_block.cc: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/psimrcc/transform_mrpt2.cc: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/psimrcc/transform_presort.cc: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/psimrcc/transform_read_so.cc: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/psimrcc/types.h: C source, ASCII text data/psi4-1.3.2/psi4/src/psi4/psimrcc/updater.cc: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/psimrcc/updater.h: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/psimrcc/updater_bw.cc: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/psimrcc/updater_mk.cc: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/sapt/CMakeLists.txt: ASCII text data/psi4-1.3.2/psi4/src/psi4/sapt/wrapper.cc: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/sapt/wrapper.h: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/scfgrad/CMakeLists.txt: ASCII text data/psi4-1.3.2/psi4/src/psi4/scfgrad/jk_grad.cc: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/scfgrad/jk_grad.h: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/scfgrad/response.cc: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/scfgrad/scf_grad.cc: C++ source, UTF-8 Unicode text data/psi4-1.3.2/psi4/src/psi4/scfgrad/scf_grad.h: C++ source, ASCII text data/psi4-1.3.2/psi4/src/psi4/scfgrad/wrapper.cc: C++ source, ASCII text data/psi4-1.3.2/psi4/src/python_data_type.cc: C++ source, ASCII text data/psi4-1.3.2/psi4/src/python_data_type.h: C++ source, ASCII text data/psi4-1.3.2/psi4/src/read_options.cc: C++ source, ASCII text data/psi4-1.3.2/psi4/versioner.py: Python script, ASCII text executable data/psi4-1.3.2/psi4/CMakeLists.txt: ASCII text data/psi4-1.3.2/samples/adc1/input.dat: script text executable for ADC/6-31G** on H2O, ASCII text data/psi4-1.3.2/samples/adc1/test.in: script text executable for ADC/6-31G** on H2O, ASCII text data/psi4-1.3.2/samples/adc2/input.dat: script text executable for ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other, ASCII text data/psi4-1.3.2/samples/adc2/test.in: script text executable for ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other, ASCII text data/psi4-1.3.2/samples/ao-casscf-sp/input.dat: script text executable for CASSCF/6-31G** energy point, ASCII text data/psi4-1.3.2/samples/ao-casscf-sp/test.in: script text executable for CASSCF/6-31G** energy point, ASCII text data/psi4-1.3.2/samples/ao-dfcasscf-sp/input.dat: script text executable for CASSCF/6-31G** energy point, ASCII text data/psi4-1.3.2/samples/ao-dfcasscf-sp/test.in: script text executable for CASSCF/6-31G** energy point, ASCII text data/psi4-1.3.2/samples/basis-ecp/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/basis-ecp/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/casscf-fzc-sp/input.dat: script text executable for CASSCF/6-31G** energy point, ASCII text data/psi4-1.3.2/samples/casscf-fzc-sp/test.in: script text executable for CASSCF/6-31G** energy point, ASCII text data/psi4-1.3.2/samples/casscf-sa-sp/input.dat: script text executable for Example of state-averaged CASSCF for the C2 molecule, ASCII text data/psi4-1.3.2/samples/casscf-sa-sp/test.in: script text executable for Example of state-averaged CASSCF for the C2 molecule, ASCII text data/psi4-1.3.2/samples/casscf-semi/input.dat: script text executable for CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization., ASCII text data/psi4-1.3.2/samples/casscf-semi/test.in: script text executable for CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization., ASCII text data/psi4-1.3.2/samples/casscf-sp/input.dat: script text executable for CASSCF/6-31G** energy point, ASCII text data/psi4-1.3.2/samples/casscf-sp/test.in: script text executable for CASSCF/6-31G** energy point, ASCII text data/psi4-1.3.2/samples/castup1/input.dat: script text executable for Test of SAD/Cast-up (mainly not dying due to file weirdness), ASCII text data/psi4-1.3.2/samples/castup1/test.in: script text executable for Test of SAD/Cast-up (mainly not dying due to file weirdness), ASCII text data/psi4-1.3.2/samples/castup2/input.dat: script text executable for SCF with various combinations of pk/density-fitting, castup/no-castup,, ASCII text data/psi4-1.3.2/samples/castup2/test.in: script text executable for SCF with various combinations of pk/density-fitting, castup/no-castup,, ASCII text, with very long lines data/psi4-1.3.2/samples/castup3/input.dat: script text executable for SCF with various combinations of pk/density-fitting, castup/no-castup,, ASCII text data/psi4-1.3.2/samples/castup3/test.in: script text executable for SCF with various combinations of pk/density-fitting, castup/no-castup,, ASCII text, with very long lines data/psi4-1.3.2/samples/cbs-delta-energy/input.dat: script text executable for Extrapolated energies with delta correction, ASCII text data/psi4-1.3.2/samples/cbs-delta-energy/test.in: script text executable for Extrapolated energies with delta correction, ASCII text data/psi4-1.3.2/samples/cbs-parser/input.dat: script text executable for mtd/basis syntax examples, ASCII text data/psi4-1.3.2/samples/cbs-parser/test.in: script text executable for mtd/basis syntax examples, ASCII text data/psi4-1.3.2/samples/cbs-xtpl-alpha/input.dat: script text executable for Extrapolated water energies, ASCII text data/psi4-1.3.2/samples/cbs-xtpl-alpha/test.in: script text executable for Extrapolated water energies, ASCII text data/psi4-1.3.2/samples/cbs-xtpl-dict/input.dat: script text executable for Extrapolated water energies, ASCII text data/psi4-1.3.2/samples/cbs-xtpl-dict/test.in: script text executable for Extrapolated water energies, ASCII text data/psi4-1.3.2/samples/cbs-xtpl-energy/input.dat: script text executable for Extrapolated water energies, ASCII text data/psi4-1.3.2/samples/cbs-xtpl-energy/test.in: script text executable for Extrapolated water energies, ASCII text data/psi4-1.3.2/samples/cbs-xtpl-freq/input.dat: script text executable for Various gradients for a strained helium dimer and water molecule, ASCII text data/psi4-1.3.2/samples/cbs-xtpl-freq/test.in: script text executable for Various gradients for a strained helium dimer and water molecule, ASCII text data/psi4-1.3.2/samples/cbs-xtpl-func/input.dat: script text executable for optimization with method defined via cbs, ASCII text data/psi4-1.3.2/samples/cbs-xtpl-func/test.in: script text executable for optimization with method defined via cbs, ASCII text data/psi4-1.3.2/samples/cbs-xtpl-gradient/input.dat: script text executable for Various gradients for a strained helium dimer and water molecule, ASCII text data/psi4-1.3.2/samples/cbs-xtpl-gradient/test.in: script text executable for Various gradients for a strained helium dimer and water molecule, ASCII text data/psi4-1.3.2/samples/cbs-xtpl-nbody/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/cbs-xtpl-nbody/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/cbs-xtpl-opt/input.dat: script text executable for Various extrapolated optimization methods for the H2 molecule, ASCII text data/psi4-1.3.2/samples/cbs-xtpl-opt/test.in: script text executable for Various extrapolated optimization methods for the H2 molecule, ASCII text data/psi4-1.3.2/samples/cbs-xtpl-wrapper/input.dat: script text executable for RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input., ASCII text data/psi4-1.3.2/samples/cbs-xtpl-wrapper/test.in: script text executable for RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input., ASCII text data/psi4-1.3.2/samples/cc-module/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/cc-module/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/cc1/input.dat: script text executable for RHF-CCSD 6-31G** all-electron optimization of the H2O molecule, ASCII text data/psi4-1.3.2/samples/cc1/test.in: script text executable for RHF-CCSD 6-31G** all-electron optimization of the H2O molecule, ASCII text data/psi4-1.3.2/samples/cc10/input.dat: script text executable for ROHF-CCSD cc-pVDZ energy for the $^2\Sigma^+$ state of the CN radical, ASCII text data/psi4-1.3.2/samples/cc10/test.in: script text executable for ROHF-CCSD cc-pVDZ energy for the $^2\Sigma^+$ state of the CN radical, ASCII text data/psi4-1.3.2/samples/cc11/input.dat: script text executable for Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm, ASCII text data/psi4-1.3.2/samples/cc11/test.in: script text executable for Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm, ASCII text data/psi4-1.3.2/samples/cc12/input.dat: script text executable for Single point energies of multiple excited states with EOM-CCSD, ASCII text data/psi4-1.3.2/samples/cc12/test.in: script text executable for Single point energies of multiple excited states with EOM-CCSD, ASCII text data/psi4-1.3.2/samples/cc13/input.dat: script text executable for UHF-CCSD/cc-pVDZ $^{3}B@@1$ CH2 geometry optimization via analytic gradients, ASCII text data/psi4-1.3.2/samples/cc13/test.in: script text executable for UHF-CCSD/cc-pVDZ $^{3}B@@1$ CH2 geometry optimization via analytic gradients, ASCII text data/psi4-1.3.2/samples/cc13a/input.dat: script text executable for UHF-CCSD(T)/cc-pVDZ $^{3}B@@1$ CH2 geometry optimization via analytic gradients, ASCII text data/psi4-1.3.2/samples/cc13a/test.in: script text executable for UHF-CCSD(T)/cc-pVDZ $^{3}B@@1$ CH2 geometry optimization via analytic gradients, ASCII text data/psi4-1.3.2/samples/cc13b/input.dat: script text executable for Tests RHF CCSD(T)gradients, ASCII text data/psi4-1.3.2/samples/cc13b/test.in: script text executable for Tests RHF CCSD(T)gradients, ASCII text data/psi4-1.3.2/samples/cc13c/input.dat: script text executable for Tests RHF CCSD(T)gradients, ASCII text data/psi4-1.3.2/samples/cc13c/test.in: script text executable for Tests RHF CCSD(T)gradients, ASCII text data/psi4-1.3.2/samples/cc13d/input.dat: script text executable for Tests analytic CC2 gradients, ASCII text data/psi4-1.3.2/samples/cc13d/test.in: script text executable for Tests analytic CC2 gradients, ASCII text data/psi4-1.3.2/samples/cc14/input.dat: script text executable for ROHF-CCSD/cc-pVDZ $^{3}B@@1$ CH2 geometry optimization via analytic gradients, ASCII text data/psi4-1.3.2/samples/cc14/test.in: script text executable for ROHF-CCSD/cc-pVDZ $^{3}B@@1$ CH2 geometry optimization via analytic gradients, ASCII text data/psi4-1.3.2/samples/cc15/input.dat: script text executable for RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis $\langle ab|cd \rangle$), ASCII text data/psi4-1.3.2/samples/cc15/test.in: script text executable for RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis $\langle ab|cd \rangle$), ASCII text data/psi4-1.3.2/samples/cc16/input.dat: script text executable for ROHF and UHF-B-CCD(T)/cc-pVDZ $^{3}B@@1$ CH2 single-point energy (fzc, MO-basis $\langle ab|cd \rangle$ ), ASCII text data/psi4-1.3.2/samples/cc16/test.in: script text executable for ROHF and UHF-B-CCD(T)/cc-pVDZ $^{3}B@@1$ CH2 single-point energy (fzc, MO-basis $\langle ab|cd \rangle$ ), ASCII text data/psi4-1.3.2/samples/cc17/input.dat: script text executable for Single point energies of multiple excited states with EOM-CCSD, ASCII text data/psi4-1.3.2/samples/cc17/test.in: script text executable for Single point energies of multiple excited states with EOM-CCSD, ASCII text data/psi4-1.3.2/samples/cc18/input.dat: script text executable for RHF-CCSD-LR/cc-pVDZ static polarizability of HOF, ASCII text data/psi4-1.3.2/samples/cc18/test.in: script text executable for RHF-CCSD-LR/cc-pVDZ static polarizability of HOF, ASCII text data/psi4-1.3.2/samples/cc19/input.dat: script text executable for CCSD/cc-pVDZ dipole polarizability at two frequencies, ASCII text data/psi4-1.3.2/samples/cc19/test.in: script text executable for CCSD/cc-pVDZ dipole polarizability at two frequencies, ASCII text data/psi4-1.3.2/samples/cc2/input.dat: script text executable for 6-31G** H2O CCSD optimization by energies, with Z-Matrix input, ASCII text data/psi4-1.3.2/samples/cc2/test.in: script text executable for 6-31G** H2O CCSD optimization by energies, with Z-Matrix input, ASCII text data/psi4-1.3.2/samples/cc21/input.dat: script text executable for ROHF-EOM-CCSD/DZ analytic gradient lowest $^{2}A@@1$ excited state of H2O+ (B1 excitation), ASCII text data/psi4-1.3.2/samples/cc21/test.in: script text executable for ROHF-EOM-CCSD/DZ analytic gradient lowest $^{2}A@@1$ excited state of H2O+ (B1 excitation), ASCII text data/psi4-1.3.2/samples/cc22/input.dat: script text executable for ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in $^{3}B@@1$ CH2., ASCII text data/psi4-1.3.2/samples/cc22/test.in: script text executable for ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in $^{3}B@@1$ CH2., ASCII text data/psi4-1.3.2/samples/cc23/input.dat: script text executable for ROHF-EOM-CCSD/DZ analytic gradient lowest $^{2}B@@1$ state of H2O+ (A1 excitation), ASCII text data/psi4-1.3.2/samples/cc23/test.in: script text executable for ROHF-EOM-CCSD/DZ analytic gradient lowest $^{2}B@@1$ state of H2O+ (A1 excitation), ASCII text data/psi4-1.3.2/samples/cc24/input.dat: script text executable for Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD, ASCII text data/psi4-1.3.2/samples/cc24/test.in: script text executable for Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD, ASCII text data/psi4-1.3.2/samples/cc25/input.dat: script text executable for Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD, ASCII text data/psi4-1.3.2/samples/cc25/test.in: script text executable for Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD, ASCII text data/psi4-1.3.2/samples/cc26/input.dat: script text executable for Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD, ASCII text data/psi4-1.3.2/samples/cc26/test.in: script text executable for Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD, ASCII text data/psi4-1.3.2/samples/cc27/input.dat: script text executable for Single point gradient of 1-1B2 state of H2O with EOM-CCSD, ASCII text data/psi4-1.3.2/samples/cc27/test.in: script text executable for Single point gradient of 1-1B2 state of H2O with EOM-CCSD, ASCII text data/psi4-1.3.2/samples/cc28/input.dat: script text executable for CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2, ASCII text data/psi4-1.3.2/samples/cc28/test.in: script text executable for CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2, ASCII text data/psi4-1.3.2/samples/cc29/input.dat: script text executable for CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2, ASCII text data/psi4-1.3.2/samples/cc29/test.in: script text executable for CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2, ASCII text data/psi4-1.3.2/samples/cc3/input.dat: script text executable for cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency, ASCII text data/psi4-1.3.2/samples/cc3/test.in: script text executable for cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency, ASCII text data/psi4-1.3.2/samples/cc30/input.dat: script text executable for CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane, ASCII text data/psi4-1.3.2/samples/cc30/test.in: script text executable for CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane, ASCII text data/psi4-1.3.2/samples/cc31/input.dat: script text executable for CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane, ASCII text data/psi4-1.3.2/samples/cc31/test.in: script text executable for CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane, ASCII text data/psi4-1.3.2/samples/cc32/input.dat: script text executable for CC3/cc-pVDZ H2O $R@@e$ geom from Olsen et al., JCP 104, 8007 (1996), ASCII text data/psi4-1.3.2/samples/cc32/test.in: script text executable for CC3/cc-pVDZ H2O $R@@e$ geom from Olsen et al., JCP 104, 8007 (1996), ASCII text data/psi4-1.3.2/samples/cc33/input.dat: script text executable for CC3(UHF)/cc-pVDZ H2O $R@@e$ geom from Olsen et al., JCP 104, 8007 (1996), ASCII text data/psi4-1.3.2/samples/cc33/test.in: script text executable for CC3(UHF)/cc-pVDZ H2O $R@@e$ geom from Olsen et al., JCP 104, 8007 (1996), ASCII text data/psi4-1.3.2/samples/cc34/input.dat: script text executable for RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions., ASCII text data/psi4-1.3.2/samples/cc34/test.in: script text executable for RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions., ASCII text data/psi4-1.3.2/samples/cc35/input.dat: script text executable for CC3(ROHF)/cc-pVDZ H2O $R@@e$ geom from Olsen et al., JCP 104, 8007 (1996), ASCII text data/psi4-1.3.2/samples/cc35/test.in: script text executable for CC3(ROHF)/cc-pVDZ H2O $R@@e$ geom from Olsen et al., JCP 104, 8007 (1996), ASCII text data/psi4-1.3.2/samples/cc36/input.dat: script text executable for CC2(RHF)/cc-pVDZ energy of H2O., ASCII text data/psi4-1.3.2/samples/cc36/test.in: script text executable for CC2(RHF)/cc-pVDZ energy of H2O., ASCII text data/psi4-1.3.2/samples/cc37/input.dat: script text executable for CC2(UHF)/cc-pVDZ energy of H2O+., ASCII text data/psi4-1.3.2/samples/cc37/test.in: script text executable for CC2(UHF)/cc-pVDZ energy of H2O+., ASCII text data/psi4-1.3.2/samples/cc38/input.dat: script text executable for RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule., ASCII text data/psi4-1.3.2/samples/cc38/test.in: script text executable for RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule., ASCII text data/psi4-1.3.2/samples/cc39/input.dat: script text executable for RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule., ASCII text data/psi4-1.3.2/samples/cc39/test.in: script text executable for RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule., ASCII text data/psi4-1.3.2/samples/cc4/input.dat: script text executable for RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input., ASCII text data/psi4-1.3.2/samples/cc4/test.in: script text executable for RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input., ASCII text data/psi4-1.3.2/samples/cc40/input.dat: script text executable for RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega =, ASCII text data/psi4-1.3.2/samples/cc40/test.in: script text executable for RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega =, ASCII text data/psi4-1.3.2/samples/cc41/input.dat: script text executable for RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega =, ASCII text data/psi4-1.3.2/samples/cc41/test.in: script text executable for RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega =, ASCII text data/psi4-1.3.2/samples/cc42/input.dat: script text executable for RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge =, ASCII text data/psi4-1.3.2/samples/cc42/test.in: script text executable for RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge =, ASCII text data/psi4-1.3.2/samples/cc43/input.dat: script text executable for RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge =, ASCII text data/psi4-1.3.2/samples/cc43/test.in: script text executable for RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge =, ASCII text data/psi4-1.3.2/samples/cc44/input.dat: script text executable for Test case for some of the PSI4 out-of-core codes. The code is given only, ASCII text data/psi4-1.3.2/samples/cc44/test.in: script text executable for Test case for some of the PSI4 out-of-core codes. The code is given only, ASCII text data/psi4-1.3.2/samples/cc45/input.dat: script text executable for RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O., ASCII text data/psi4-1.3.2/samples/cc45/test.in: script text executable for RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O., ASCII text data/psi4-1.3.2/samples/cc46/input.dat: script text executable for EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep, ASCII text data/psi4-1.3.2/samples/cc46/test.in: script text executable for EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep, ASCII text data/psi4-1.3.2/samples/cc47/input.dat: script text executable for EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep, ASCII text data/psi4-1.3.2/samples/cc47/test.in: script text executable for EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep, ASCII text data/psi4-1.3.2/samples/cc48/input.dat: script text executable for reproduces dipole moments in J.F. Stanton's "biorthogonal" JCP paper, ASCII text data/psi4-1.3.2/samples/cc48/test.in: script text executable for reproduces dipole moments in J.F. Stanton's "biorthogonal" JCP paper, ASCII text data/psi4-1.3.2/samples/cc49/input.dat: script text executable for EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root, ASCII text data/psi4-1.3.2/samples/cc49/test.in: script text executable for EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root, ASCII text data/psi4-1.3.2/samples/cc4a/input.dat: script text executable for RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input., ASCII text data/psi4-1.3.2/samples/cc4a/test.in: script text executable for RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input., ASCII text data/psi4-1.3.2/samples/cc5/input.dat: script text executable for RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion, ASCII text data/psi4-1.3.2/samples/cc5/test.in: script text executable for RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion, ASCII text data/psi4-1.3.2/samples/cc50/input.dat: script text executable for EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root, ASCII text data/psi4-1.3.2/samples/cc50/test.in: script text executable for EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root, ASCII text data/psi4-1.3.2/samples/cc51/input.dat: script text executable for EOM-CC3/cc-pVTZ on H2O, ASCII text data/psi4-1.3.2/samples/cc51/test.in: script text executable for EOM-CC3/cc-pVTZ on H2O, ASCII text data/psi4-1.3.2/samples/cc52/input.dat: script text executable for CCSD Response for H2O2, ASCII text data/psi4-1.3.2/samples/cc52/test.in: script text executable for CCSD Response for H2O2, ASCII text data/psi4-1.3.2/samples/cc53/input.dat: script text executable for Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, , ASCII text data/psi4-1.3.2/samples/cc53/test.in: script text executable for Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, , ASCII text data/psi4-1.3.2/samples/cc54/input.dat: script text executable for CCSD dipole with user-specified basis set, ASCII text data/psi4-1.3.2/samples/cc54/test.in: script text executable for CCSD dipole with user-specified basis set, ASCII text data/psi4-1.3.2/samples/cc55/input.dat: script text executable for EOM-CCSD/6-31g excited state transition data for water with, ASCII text data/psi4-1.3.2/samples/cc55/test.in: script text executable for EOM-CCSD/6-31g excited state transition data for water with, ASCII text data/psi4-1.3.2/samples/cc5a/input.dat: script text executable for RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion, ASCII text data/psi4-1.3.2/samples/cc5a/test.in: script text executable for RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion, ASCII text data/psi4-1.3.2/samples/cc6/input.dat: script text executable for Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm, ASCII text data/psi4-1.3.2/samples/cc6/test.in: script text executable for Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm, ASCII text data/psi4-1.3.2/samples/cc7/input.dat: script text executable for Tests CCENERGY's CCSD gradient in the presence of a dipole field, ASCII text data/psi4-1.3.2/samples/cc7/test.in: script text executable for Tests CCENERGY's CCSD gradient in the presence of a dipole field, ASCII text data/psi4-1.3.2/samples/cc8/input.dat: script text executable for UHF-CCSD(T) cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Z-matrix input., ASCII text data/psi4-1.3.2/samples/cc8/test.in: script text executable for UHF-CCSD(T) cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Z-matrix input., ASCII text data/psi4-1.3.2/samples/cc8a/input.dat: script text executable for ROHF-CCSD(T) cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Cartesian input., ASCII text data/psi4-1.3.2/samples/cc8a/test.in: script text executable for ROHF-CCSD(T) cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Cartesian input., ASCII text data/psi4-1.3.2/samples/cc8b/input.dat: script text executable for ROHF-CCSD cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the , ASCII text data/psi4-1.3.2/samples/cc8b/test.in: script text executable for ROHF-CCSD cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the , ASCII text data/psi4-1.3.2/samples/cc8c/input.dat: script text executable for ROHF-CCSD cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the , ASCII text data/psi4-1.3.2/samples/cc8c/test.in: script text executable for ROHF-CCSD cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the , ASCII text data/psi4-1.3.2/samples/cc9/input.dat: script text executable for UHF-CCSD(T) cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Z-matrix input., ASCII text data/psi4-1.3.2/samples/cc9/test.in: script text executable for UHF-CCSD(T) cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Z-matrix input., ASCII text data/psi4-1.3.2/samples/cc9a/input.dat: script text executable for ROHF-CCSD(T) cc-pVDZ energy for the $^2\Sigma^+$ state of the CN radical, , ASCII text data/psi4-1.3.2/samples/cc9a/test.in: script text executable for ROHF-CCSD(T) cc-pVDZ energy for the $^2\Sigma^+$ state of the CN radical, , ASCII text data/psi4-1.3.2/samples/cdomp2-1/input.dat: script text executable for OMP2 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/cdomp2-1/test.in: script text executable for OMP2 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/cdomp2-2/input.dat: script text executable for OMP2 cc-pVDZ energy for the NO molecule., ASCII text data/psi4-1.3.2/samples/cdomp2-2/test.in: script text executable for OMP2 cc-pVDZ energy for the NO molecule., ASCII text data/psi4-1.3.2/samples/cepa-module/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/cepa-module/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/cepa0-grad1/input.dat: script text executable for CEPA0 cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/samples/cepa0-grad1/test.in: script text executable for CEPA0 cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/samples/cepa0-grad2/input.dat: script text executable for CEPA cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/samples/cepa0-grad2/test.in: script text executable for CEPA cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/samples/cepa1/input.dat: script text executable for cc-pvdz H2O Test CEPA(1) Energy, ASCII text data/psi4-1.3.2/samples/cepa1/test.in: script text executable for cc-pvdz H2O Test CEPA(1) Energy, ASCII text data/psi4-1.3.2/samples/cepa2/input.dat: script text executable for cc-pvdz H2O Test ACPF Energy/Properties, ASCII text data/psi4-1.3.2/samples/cepa2/test.in: script text executable for cc-pvdz H2O Test ACPF Energy/Properties, ASCII text data/psi4-1.3.2/samples/cepa3/input.dat: script text executable for cc-pvdz H2O Test coupled-pair CISD against DETCI CISD, ASCII text data/psi4-1.3.2/samples/cepa3/test.in: script text executable for cc-pvdz H2O Test coupled-pair CISD against DETCI CISD, ASCII text data/psi4-1.3.2/samples/cepa4/input.dat: script text executable for cc-pvdz H2O Test coupled-pair LCCD against DCFT CEPA0, ASCII text data/psi4-1.3.2/samples/cepa4/test.in: script text executable for cc-pvdz H2O Test coupled-pair LCCD against DCFT CEPA0, ASCII text data/psi4-1.3.2/samples/cfour/dfmp2-1/input.dat: script text executable for MP2/cc-PVDZ computation of formic acid dimer binding energy, ASCII text data/psi4-1.3.2/samples/cfour/dfmp2-1/test.in: script text executable for MP2/cc-PVDZ computation of formic acid dimer binding energy, ASCII text data/psi4-1.3.2/samples/cfour/kw-1/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/cfour/kw-1/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/cfour/kw-2/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/cfour/kw-2/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/cfour/kw-3/input.dat: script text executable for Basis set spherical/Cartesian with cfour_basis and cfour_spherical, ASCII text data/psi4-1.3.2/samples/cfour/kw-3/test.in: script text executable for Basis set spherical/Cartesian with cfour_basis and cfour_spherical, ASCII text data/psi4-1.3.2/samples/cfour/kw-4/input.dat: script text executable for Basis set spherical/Cartesian with basis and puream, ASCII text data/psi4-1.3.2/samples/cfour/kw-4/test.in: script text executable for Basis set spherical/Cartesian with basis and puream, ASCII text data/psi4-1.3.2/samples/cfour/kw-5/input.dat: script text executable for Basis set spherical/Cartesian with basis and cfour_spherical, ASCII text data/psi4-1.3.2/samples/cfour/kw-5/test.in: script text executable for Basis set spherical/Cartesian with basis and cfour_spherical, ASCII text data/psi4-1.3.2/samples/cfour/kw-6/input.dat: script text executable for Basis set spherical/Cartesian with cfour_basis and puream, ASCII text data/psi4-1.3.2/samples/cfour/kw-6/test.in: script text executable for Basis set spherical/Cartesian with cfour_basis and puream, ASCII text data/psi4-1.3.2/samples/cfour/kw-7/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/cfour/kw-7/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/cfour/kw-8/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/cfour/kw-8/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/cfour/mints5-grad/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/cfour/mints5-grad/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/cfour/mints5/input.dat: script text executable for geometries from a variety of input formats. references from psi4,, ASCII text data/psi4-1.3.2/samples/cfour/mints5/test.in: script text executable for geometries from a variety of input formats. references from psi4,, ASCII text data/psi4-1.3.2/samples/cfour/mp2-1/input.dat: script text executable for All-electron MP2 6-31G** geometry optimization of water, ASCII text data/psi4-1.3.2/samples/cfour/mp2-1/test.in: script text executable for All-electron MP2 6-31G** geometry optimization of water, ASCII text data/psi4-1.3.2/samples/cfour/opt-rhf-ccsd_t_-ecc/input.dat: script text executable for optimization CCSD(T)/dzp on water with ecc, aobasis, ASCII text data/psi4-1.3.2/samples/cfour/opt-rhf-ccsd_t_-ecc/test.in: script text executable for optimization CCSD(T)/dzp on water with ecc, aobasis, ASCII text data/psi4-1.3.2/samples/cfour/opt-rhf-ccsd_t_/input.dat: script text executable for optimization CCSD(T)/dzp on water, ASCII text data/psi4-1.3.2/samples/cfour/opt-rhf-ccsd_t_/test.in: script text executable for optimization CCSD(T)/dzp on water, ASCII text data/psi4-1.3.2/samples/cfour/opt-rhf-mp2/input.dat: script text executable for optimization MP2/cc-pvtz on water, ASCII text data/psi4-1.3.2/samples/cfour/opt-rhf-mp2/test.in: script text executable for optimization MP2/cc-pvtz on water, ASCII text data/psi4-1.3.2/samples/cfour/opt-rhf-scf/input.dat: script text executable for optimization HF/svp on water, ASCII text data/psi4-1.3.2/samples/cfour/opt-rhf-scf/test.in: script text executable for optimization HF/svp on water, ASCII text data/psi4-1.3.2/samples/cfour/psi-a24-grad/input.dat: script text executable for geometry after three optimization cycles on A24 database, cfour matches psi4, ASCII text data/psi4-1.3.2/samples/cfour/psi-a24-grad/test.in: script text executable for geometry after three optimization cycles on A24 database, cfour matches psi4, ASCII text, with very long lines data/psi4-1.3.2/samples/cfour/psi-ghost-grad/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/cfour/psi-ghost-grad/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/cfour/psi-mp4/input.dat: script text executable for MP4 energy components. Checks that computed identically, ASCII text data/psi4-1.3.2/samples/cfour/psi-mp4/test.in: script text executable for MP4 energy components. Checks that computed identically, ASCII text, with very long lines data/psi4-1.3.2/samples/cfour/psi-rhf-mp3/input.dat: script text executable for MP3 energy components. Checks that computed identically, ASCII text data/psi4-1.3.2/samples/cfour/psi-rhf-mp3/test.in: script text executable for MP3 energy components. Checks that computed identically, ASCII text data/psi4-1.3.2/samples/cfour/psi-rhf-scsmp2/input.dat: script text executable for MP2 energy components. Checks that computed identically, ASCII text data/psi4-1.3.2/samples/cfour/psi-rhf-scsmp2/test.in: script text executable for MP2 energy components. Checks that computed identically, ASCII text data/psi4-1.3.2/samples/cfour/psi-rohf-scsmp2/input.dat: script text executable for ROHF MP2 energy components. Checks that computed identically, ASCII text data/psi4-1.3.2/samples/cfour/psi-rohf-scsmp2/test.in: script text executable for ROHF MP2 energy components. Checks that computed identically, ASCII text data/psi4-1.3.2/samples/cfour/psi-uhf-mp3/input.dat: script text executable for UHF MP3 energy components. Checks that converted, ASCII text data/psi4-1.3.2/samples/cfour/psi-uhf-mp3/test.in: script text executable for UHF MP3 energy components. Checks that converted, ASCII text data/psi4-1.3.2/samples/cfour/psi-uhf-scsmp2/input.dat: script text executable for UHF MP2 energy components. Checks that computed identically, ASCII text data/psi4-1.3.2/samples/cfour/psi-uhf-scsmp2/test.in: script text executable for UHF MP2 energy components. Checks that computed identically, ASCII text data/psi4-1.3.2/samples/cfour/puream/input.dat: script text executable for Basis set spherical/Cartesian behavior in cfour, ASCII text data/psi4-1.3.2/samples/cfour/puream/test.in: script text executable for Basis set spherical/Cartesian behavior in cfour, ASCII text data/psi4-1.3.2/samples/cfour/pywrap-basis/input.dat: script text executable for SAPT calculation on bimolecular complex where monomers are unspecified, ASCII text data/psi4-1.3.2/samples/cfour/pywrap-basis/test.in: script text executable for SAPT calculation on bimolecular complex where monomers are unspecified, ASCII text data/psi4-1.3.2/samples/cfour/pywrap-cbs1/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/cfour/pywrap-cbs1/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/cfour/pywrap-db1/input.dat: script text executable for Database calculation, so no molecule section in input file. Portions of the full, ASCII text data/psi4-1.3.2/samples/cfour/pywrap-db1/test.in: script text executable for Database calculation, so no molecule section in input file. Portions of the full, ASCII text data/psi4-1.3.2/samples/cfour/scf4/input.dat: script text executable for RHF cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates, ASCII text data/psi4-1.3.2/samples/cfour/scf4/test.in: script text executable for RHF cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates, ASCII text data/psi4-1.3.2/samples/cfour/sp-rhf-cc3/input.dat: script text executable for single-point CC3/qz2p on water, ASCII text data/psi4-1.3.2/samples/cfour/sp-rhf-cc3/test.in: script text executable for single-point CC3/qz2p on water, ASCII text data/psi4-1.3.2/samples/cfour/sp-rhf-ccsd-ao/input.dat: script text executable for single-point CCSD/qz2p on water with aobasis, ASCII text data/psi4-1.3.2/samples/cfour/sp-rhf-ccsd-ao/test.in: script text executable for single-point CCSD/qz2p on water with aobasis, ASCII text data/psi4-1.3.2/samples/cfour/sp-rhf-ccsd/input.dat: script text executable for single point CCSD/qz2p on water, ASCII text data/psi4-1.3.2/samples/cfour/sp-rhf-ccsd/test.in: script text executable for single point CCSD/qz2p on water, ASCII text data/psi4-1.3.2/samples/cfour/sp-rhf-ccsd_t_-ao-ecc/input.dat: script text executable for single-point CCSD(T)/qc2p on water with ecc, aobasis, ASCII text data/psi4-1.3.2/samples/cfour/sp-rhf-ccsd_t_-ao-ecc/test.in: script text executable for single-point CCSD(T)/qc2p on water with ecc, aobasis, ASCII text data/psi4-1.3.2/samples/cfour/sp-rhf-ccsd_t_-ao/input.dat: script text executable for single-point CCSD(T)/qz2p on water with aobasis, ASCII text data/psi4-1.3.2/samples/cfour/sp-rhf-ccsd_t_-ao/test.in: script text executable for single-point CCSD(T)/qz2p on water with aobasis, ASCII text data/psi4-1.3.2/samples/cfour/sp-rhf-ccsd_t_-ecc/input.dat: script text executable for single-point CCSD(T)/qz2p on water with ecc module, ASCII text data/psi4-1.3.2/samples/cfour/sp-rhf-ccsd_t_-ecc/test.in: script text executable for single-point CCSD(T)/qz2p on water with ecc module, ASCII text data/psi4-1.3.2/samples/cfour/sp-rhf-ccsd_t_-fc/input.dat: script text executable for single-point CCSD(T)/qz2p on water with ecc, aobasis, and frozen-core, ASCII text data/psi4-1.3.2/samples/cfour/sp-rhf-ccsd_t_-fc/test.in: script text executable for single-point CCSD(T)/qz2p on water with ecc, aobasis, and frozen-core, ASCII text data/psi4-1.3.2/samples/cfour/sp-rhf-ccsd_t_/input.dat: script text executable for single-point CCSD(T)/qz2p on water, ASCII text data/psi4-1.3.2/samples/cfour/sp-rhf-ccsd_t_/test.in: script text executable for single-point CCSD(T)/qz2p on water, ASCII text data/psi4-1.3.2/samples/cfour/sp-rhf-ccsdt/input.dat: script text executable for single-point CCSDT/qz2p on water, ASCII text data/psi4-1.3.2/samples/cfour/sp-rhf-ccsdt/test.in: script text executable for single-point CCSDT/qz2p on water, ASCII text data/psi4-1.3.2/samples/cfour/sp-rhf-mp2/input.dat: script text executable for single-point MP2/qz2p on water, ASCII text data/psi4-1.3.2/samples/cfour/sp-rhf-mp2/test.in: script text executable for single-point MP2/qz2p on water, ASCII text data/psi4-1.3.2/samples/cfour/sp-rhf-scf/input.dat: script text executable for single-point HF/qz2p on water, ASCII text data/psi4-1.3.2/samples/cfour/sp-rhf-scf/test.in: script text executable for single-point HF/qz2p on water, ASCII text data/psi4-1.3.2/samples/cfour/sp-rohf-ccsd-ao/input.dat: script text executable for single-point CCSD/qz2p on NH2 with aobasis, ASCII text data/psi4-1.3.2/samples/cfour/sp-rohf-ccsd-ao/test.in: script text executable for single-point CCSD/qz2p on NH2 with aobasis, ASCII text data/psi4-1.3.2/samples/cfour/sp-rohf-ccsd/input.dat: script text executable for single-point CCSD/qz2p on NH2, ASCII text data/psi4-1.3.2/samples/cfour/sp-rohf-ccsd/test.in: script text executable for single-point CCSD/qz2p on NH2, ASCII text data/psi4-1.3.2/samples/cfour/sp-rohf-ccsd_t_-ao-ecc/input.dat: script text executable for single-point CCSD(T)/qz2p on NH2 with ecc, aobasis, ASCII text data/psi4-1.3.2/samples/cfour/sp-rohf-ccsd_t_-ao-ecc/test.in: script text executable for single-point CCSD(T)/qz2p on NH2 with ecc, aobasis, ASCII text data/psi4-1.3.2/samples/cfour/sp-rohf-ccsd_t_-ao/input.dat: script text executable for single-point CCSD(T)/qz2p on NH2 with aobasis, ASCII text data/psi4-1.3.2/samples/cfour/sp-rohf-ccsd_t_-ao/test.in: script text executable for single-point CCSD(T)/qz2p on NH2 with aobasis, ASCII text data/psi4-1.3.2/samples/cfour/sp-rohf-ccsd_t_-fc/input.dat: script text executable for single-point CCSD(T)/qz2p on NH2 with ecc, aobasis, frozen-core, ASCII text data/psi4-1.3.2/samples/cfour/sp-rohf-ccsd_t_-fc/test.in: script text executable for single-point CCSD(T)/qz2p on NH2 with ecc, aobasis, frozen-core, ASCII text data/psi4-1.3.2/samples/cfour/sp-rohf-ccsd_t_/input.dat: script text executable for single-point CCSD(T)/qz2p on NH2, ASCII text data/psi4-1.3.2/samples/cfour/sp-rohf-ccsd_t_/test.in: script text executable for single-point CCSD(T)/qz2p on NH2, ASCII text data/psi4-1.3.2/samples/cfour/sp-rohf-ccsdt/input.dat: script text executable for single-point CCSDT/qz2p on NH2, ASCII text data/psi4-1.3.2/samples/cfour/sp-rohf-ccsdt/test.in: script text executable for single-point CCSDT/qz2p on NH2, ASCII text data/psi4-1.3.2/samples/cfour/sp-rohf-mp2-sc/input.dat: script text executable for single-point MP2/qz2p on NH2, ASCII text data/psi4-1.3.2/samples/cfour/sp-rohf-mp2-sc/test.in: script text executable for single-point MP2/qz2p on NH2, ASCII text data/psi4-1.3.2/samples/cfour/sp-rohf-mp4-sc/input.dat: script text executable for single-point MP4/qz2p on NH2, ASCII text data/psi4-1.3.2/samples/cfour/sp-rohf-mp4-sc/test.in: script text executable for single-point MP4/qz2p on NH2, ASCII text data/psi4-1.3.2/samples/cfour/sp-rohf-scf/input.dat: script text executable for single-point HF/qz2p on NH2, ASCII text data/psi4-1.3.2/samples/cfour/sp-rohf-scf/test.in: script text executable for single-point HF/qz2p on NH2, ASCII text data/psi4-1.3.2/samples/cfour/sp-uhf-cc3/input.dat: script text executable for single-point CC3/qz2p on NH2, ASCII text data/psi4-1.3.2/samples/cfour/sp-uhf-cc3/test.in: script text executable for single-point CC3/qz2p on NH2, ASCII text data/psi4-1.3.2/samples/cfour/sp-uhf-ccsd/input.dat: script text executable for single-point CCSD/qz2p on NH2, ASCII text data/psi4-1.3.2/samples/cfour/sp-uhf-ccsd/test.in: script text executable for single-point CCSD/qz2p on NH2, ASCII text data/psi4-1.3.2/samples/cfour/sp-uhf-ccsd_t_-ao-ecc/input.dat: script text executable for single-point CCSD(T)/qz2p on NH2 with ecc, aobasis, ASCII text data/psi4-1.3.2/samples/cfour/sp-uhf-ccsd_t_-ao-ecc/test.in: script text executable for single-point CCSD(T)/qz2p on NH2 with ecc, aobasis, ASCII text data/psi4-1.3.2/samples/cfour/sp-uhf-ccsd_t_-ao/input.dat: script text executable for single-point CCSD(T)/qz2p on NH2 with aobasis, ASCII text data/psi4-1.3.2/samples/cfour/sp-uhf-ccsd_t_-ao/test.in: script text executable for single-point CCSD(T)/qz2p on NH2 with aobasis, ASCII text data/psi4-1.3.2/samples/cfour/sp-uhf-ccsd_t_-ecc/input.dat: script text executable for single-point CCSD(T)/qz2p on NH2 with ecc, ASCII text data/psi4-1.3.2/samples/cfour/sp-uhf-ccsd_t_-ecc/test.in: script text executable for single-point CCSD(T)/qz2p on NH2 with ecc, ASCII text data/psi4-1.3.2/samples/cfour/sp-uhf-ccsd_t_/input.dat: script text executable for single-point CCSD(T)/qz2p, ASCII text data/psi4-1.3.2/samples/cfour/sp-uhf-ccsd_t_/test.in: script text executable for single-point CCSD(T)/qz2p, ASCII text data/psi4-1.3.2/samples/cfour/sp-uhf-ccsdt/input.dat: script text executable for single-point CCSDT/qz2p on NH2, ASCII text data/psi4-1.3.2/samples/cfour/sp-uhf-ccsdt/test.in: script text executable for single-point CCSDT/qz2p on NH2, ASCII text data/psi4-1.3.2/samples/cfour/sp-uhf-mp2/input.dat: script text executable for single-point MP2/qz2p on NH2, ASCII text data/psi4-1.3.2/samples/cfour/sp-uhf-mp2/test.in: script text executable for single-point MP2/qz2p on NH2, ASCII text data/psi4-1.3.2/samples/cfour/sp-uhf-scf/input.dat: script text executable for single-point HF/qz2p on NH2, ASCII text data/psi4-1.3.2/samples/cfour/sp-uhf-scf/test.in: script text executable for single-point HF/qz2p on NH2, ASCII text data/psi4-1.3.2/samples/chemps2/caspt2-n2/input.dat: script text executable for dmrg-caspt2 on nitrogen, ASCII text data/psi4-1.3.2/samples/chemps2/caspt2-n2/test.in: script text executable for dmrg-caspt2 on nitrogen, ASCII text data/psi4-1.3.2/samples/chemps2/caspt2-small/input.dat: script text executable for dmrg-caspt2 on nitrogen, ASCII text data/psi4-1.3.2/samples/chemps2/caspt2-small/test.in: script text executable for dmrg-caspt2 on nitrogen, ASCII text data/psi4-1.3.2/samples/chemps2/ci-h2o/input.dat: script text executable for dmrg-ci on water, ASCII text data/psi4-1.3.2/samples/chemps2/ci-h2o/test.in: script text executable for dmrg-ci on water, ASCII text data/psi4-1.3.2/samples/chemps2/natural-orbital/input.dat: script text executable for dmrg-scf on N2, ASCII text data/psi4-1.3.2/samples/chemps2/natural-orbital/test.in: script text executable for dmrg-scf on N2, ASCII text data/psi4-1.3.2/samples/chemps2/scf-n2/input.dat: script text executable for dmrg-scf on N2, ASCII text data/psi4-1.3.2/samples/chemps2/scf-n2/test.in: script text executable for dmrg-scf on N2, ASCII text data/psi4-1.3.2/samples/ci-multi/input.dat: script text executable for BH single points, checking that program can run multiple instances of , ASCII text data/psi4-1.3.2/samples/ci-multi/test.in: script text executable for BH single points, checking that program can run multiple instances of , ASCII text data/psi4-1.3.2/samples/ci-property/input.dat: script text executable for CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!), ASCII text data/psi4-1.3.2/samples/ci-property/test.in: script text executable for CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!), ASCII text data/psi4-1.3.2/samples/cisd-h2o+-0/input.dat: script text executable for 6-31G** H2O+ Test CISD Energy Point, ASCII text data/psi4-1.3.2/samples/cisd-h2o+-0/test.in: script text executable for 6-31G** H2O+ Test CISD Energy Point, ASCII text data/psi4-1.3.2/samples/cisd-h2o+-1/input.dat: script text executable for 6-31G** H2O+ Test CISD Energy Point, ASCII text data/psi4-1.3.2/samples/cisd-h2o+-1/test.in: script text executable for 6-31G** H2O+ Test CISD Energy Point, ASCII text data/psi4-1.3.2/samples/cisd-h2o+-2/input.dat: script text executable for 6-31G** H2O+ Test CISD Energy Point, ASCII text data/psi4-1.3.2/samples/cisd-h2o+-2/test.in: script text executable for 6-31G** H2O+ Test CISD Energy Point, ASCII text data/psi4-1.3.2/samples/cisd-h2o-clpse/input.dat: script text executable for 6-31G** H2O Test CISD Energy Point with subspace collapse, ASCII text data/psi4-1.3.2/samples/cisd-h2o-clpse/test.in: script text executable for 6-31G** H2O Test CISD Energy Point with subspace collapse, ASCII text data/psi4-1.3.2/samples/cisd-opt-fd/input.dat: script text executable for H2O CISD/6-31G** Optimize Geometry by Energies, ASCII text data/psi4-1.3.2/samples/cisd-opt-fd/test.in: script text executable for H2O CISD/6-31G** Optimize Geometry by Energies, ASCII text data/psi4-1.3.2/samples/cisd-sp-2/input.dat: script text executable for 6-31G** H2O Test CISD Energy Point, ASCII text data/psi4-1.3.2/samples/cisd-sp-2/test.in: script text executable for 6-31G** H2O Test CISD Energy Point, ASCII text data/psi4-1.3.2/samples/cisd-sp/input.dat: script text executable for 6-31G** H2O Test CISD Energy Point, ASCII text data/psi4-1.3.2/samples/cisd-sp/test.in: script text executable for 6-31G** H2O Test CISD Energy Point, ASCII text data/psi4-1.3.2/samples/cookbook/manual-fd-hess-energy/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/cookbook/manual-fd-hess-energy/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/cookbook/manual-fd-hess-grad/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/cookbook/manual-fd-hess-grad/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/cookbook/rohf-orb-rot/input.dat: script text executable for Test if DGAS's orbital rotation code matches expected values., ASCII text data/psi4-1.3.2/samples/cookbook/rohf-orb-rot/test.in: script text executable for Test if DGAS's orbital rotation code matches expected values., ASCII text data/psi4-1.3.2/samples/cubeprop-esp/input.dat: script text executable for RHF orbitals and density for water., ASCII text data/psi4-1.3.2/samples/cubeprop-esp/test.in: script text executable for RHF orbitals and density for water., ASCII text data/psi4-1.3.2/samples/cubeprop-frontier/input.dat: script text executable for ROHF frontier orbitals of CH2(s) and CH2(t)., ASCII text data/psi4-1.3.2/samples/cubeprop-frontier/test.in: script text executable for ROHF frontier orbitals of CH2(s) and CH2(t)., ASCII text data/psi4-1.3.2/samples/cubeprop/input.dat: script text executable for RHF orbitals and density for water., ASCII text data/psi4-1.3.2/samples/cubeprop/test.in: script text executable for RHF orbitals and density for water., ASCII text data/psi4-1.3.2/samples/dcft-grad1/input.dat: script text executable for DCFT DC-06 gradient for the O2 molecule with cc-pVDZ basis set, ASCII text data/psi4-1.3.2/samples/dcft-grad1/test.in: script text executable for DCFT DC-06 gradient for the O2 molecule with cc-pVDZ basis set, ASCII text data/psi4-1.3.2/samples/dcft-grad2/input.dat: script text executable for RHF-ODC-12 analytic gradient computations for H2O use, ASCII text data/psi4-1.3.2/samples/dcft-grad2/test.in: script text executable for RHF-ODC-12 analytic gradient computations for H2O use, ASCII text data/psi4-1.3.2/samples/dcft-grad3/input.dat: script text executable for Restricted DF-DCFT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set, ASCII text data/psi4-1.3.2/samples/dcft-grad3/test.in: script text executable for Restricted DF-DCFT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set, ASCII text data/psi4-1.3.2/samples/dcft-grad4/input.dat: script text executable for Unrestricted DF-DCFT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set, ASCII text data/psi4-1.3.2/samples/dcft-grad4/test.in: script text executable for Unrestricted DF-DCFT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set, ASCII text data/psi4-1.3.2/samples/dcft1/input.dat: script text executable for DC-06, DC-12, ODC-06 and ODC-12 calculation for the He dimer. This performs a, ASCII text data/psi4-1.3.2/samples/dcft1/test.in: script text executable for DC-06, DC-12, ODC-06 and ODC-12 calculation for the He dimer. This performs a, ASCII text data/psi4-1.3.2/samples/dcft2/input.dat: script text executable for DC-06 calculation for the He dimer. This performs a, ASCII text data/psi4-1.3.2/samples/dcft2/test.in: script text executable for DC-06 calculation for the He dimer. This performs a, ASCII text data/psi4-1.3.2/samples/dcft3/input.dat: script text executable for DC-06 calculation for the He dimer. This performs a, ASCII text data/psi4-1.3.2/samples/dcft3/test.in: script text executable for DC-06 calculation for the He dimer. This performs a, ASCII text data/psi4-1.3.2/samples/dcft4/input.dat: script text executable for DCFT calculation for the HF+ using DC-06 functional. This performs both, ASCII text data/psi4-1.3.2/samples/dcft4/test.in: script text executable for DCFT calculation for the HF+ using DC-06 functional. This performs both, ASCII text data/psi4-1.3.2/samples/dcft5/input.dat: script text executable for DC-06 calculation for the O2 molecule (triplet ground state). This performs , ASCII text data/psi4-1.3.2/samples/dcft5/test.in: script text executable for DC-06 calculation for the O2 molecule (triplet ground state). This performs , ASCII text data/psi4-1.3.2/samples/dcft6/input.dat: script text executable for DCFT calculation for the triplet O2 using DC-06, DC-12 and CEPA0 functionals. , ASCII text data/psi4-1.3.2/samples/dcft6/test.in: script text executable for DCFT calculation for the triplet O2 using DC-06, DC-12 and CEPA0 functionals. , ASCII text data/psi4-1.3.2/samples/dcft7/input.dat: script text executable for DCFT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. , ASCII text data/psi4-1.3.2/samples/dcft7/test.in: script text executable for DCFT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. , ASCII text data/psi4-1.3.2/samples/dcft8/input.dat: script text executable for DCFT calculation for the NH3+ radical using the ODC-12 and ODC-13 functionals. This performs both, ASCII text data/psi4-1.3.2/samples/dcft8/test.in: script text executable for DCFT calculation for the NH3+ radical using the ODC-12 and ODC-13 functionals. This performs both, ASCII text data/psi4-1.3.2/samples/dcft9/input.dat: script text executable for UHF-ODC-12 and RHF-ODC-12 single-point energy for H2O., ASCII text data/psi4-1.3.2/samples/dcft9/test.in: script text executable for UHF-ODC-12 and RHF-ODC-12 single-point energy for H2O., ASCII text data/psi4-1.3.2/samples/decontract/input.dat: script text executable for RHF/cc-pvdz-decontract HCl single-point energy , ASCII text data/psi4-1.3.2/samples/decontract/test.in: script text executable for RHF/cc-pvdz-decontract HCl single-point energy , ASCII text data/psi4-1.3.2/samples/dfcasscf-fzc-sp/input.dat: script text executable for CASSCF/6-31G** energy point, ASCII text data/psi4-1.3.2/samples/dfcasscf-fzc-sp/test.in: script text executable for CASSCF/6-31G** energy point, ASCII text data/psi4-1.3.2/samples/dfcasscf-sa-sp/input.dat: script text executable for Example of state-averaged CASSCF for the C2 molecule, ASCII text data/psi4-1.3.2/samples/dfcasscf-sa-sp/test.in: script text executable for Example of state-averaged CASSCF for the C2 molecule, ASCII text data/psi4-1.3.2/samples/dfcasscf-sp/input.dat: script text executable for CASSCF/6-31G** energy point, ASCII text data/psi4-1.3.2/samples/dfcasscf-sp/test.in: script text executable for CASSCF/6-31G** energy point, ASCII text data/psi4-1.3.2/samples/dfccd-grad1/input.dat: script text executable for DF-CCSD cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfccd-grad1/test.in: script text executable for DF-CCSD cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfccd1/input.dat: script text executable for DF-CCD cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfccd1/test.in: script text executable for DF-CCD cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfccdl1/input.dat: script text executable for DF-CCDL cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfccdl1/test.in: script text executable for DF-CCDL cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfccsd-grad1/input.dat: script text executable for DF-CCSD cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfccsd-grad1/test.in: script text executable for DF-CCSD cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfccsd-t-grad1/input.dat: script text executable for DF-CCSD(T) cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfccsd-t-grad1/test.in: script text executable for DF-CCSD(T) cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfccsd1/input.dat: script text executable for DF-CCSD cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfccsd1/test.in: script text executable for DF-CCSD cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfccsdat1/input.dat: script text executable for DF-CCSD(AT) cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfccsdat1/test.in: script text executable for DF-CCSD(AT) cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfccsdl1/input.dat: script text executable for DF-CCSDL cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfccsdl1/test.in: script text executable for DF-CCSDL cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfccsdt1/input.dat: script text executable for DF-CCSD(T) cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfccsdt1/test.in: script text executable for DF-CCSD(T) cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfep2-1/input.dat: script text executable for Compute three IP and 2 EA's for the PH3 molecule, ASCII text data/psi4-1.3.2/samples/dfep2-1/test.in: script text executable for Compute three IP and 2 EA's for the PH3 molecule, ASCII text data/psi4-1.3.2/samples/dfep2-2/input.dat: script text executable for Compute three IP and 2 EA's for the PH3 molecule, ASCII text data/psi4-1.3.2/samples/dfep2-2/test.in: script text executable for Compute three IP and 2 EA's for the PH3 molecule, ASCII text data/psi4-1.3.2/samples/dfmp2-1/input.dat: script text executable for Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy, ASCII text data/psi4-1.3.2/samples/dfmp2-1/test.in: script text executable for Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy, ASCII text data/psi4-1.3.2/samples/dfmp2-2/input.dat: script text executable for Density fitted MP2 energy of H2, using density fitted reference and automatic looping over cc-pVDZ and cc-pVTZ basis sets., ASCII text data/psi4-1.3.2/samples/dfmp2-2/test.in: script text executable for Density fitted MP2 energy of H2, using density fitted reference and automatic looping over cc-pVDZ and cc-pVTZ basis sets., ASCII text data/psi4-1.3.2/samples/dfmp2-3/input.dat: script text executable for DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry, ASCII text data/psi4-1.3.2/samples/dfmp2-3/test.in: script text executable for DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry, ASCII text data/psi4-1.3.2/samples/dfmp2-4/input.dat: script text executable for conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2, ASCII text data/psi4-1.3.2/samples/dfmp2-4/test.in: script text executable for conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2, ASCII text data/psi4-1.3.2/samples/dfmp2-ecp/input.dat: script text executable for Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen., ASCII text data/psi4-1.3.2/samples/dfmp2-ecp/test.in: script text executable for Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen., ASCII text data/psi4-1.3.2/samples/dfmp2-fc/input.dat: script text executable for Kr--Kr nocp energies with all-electron basis set to check frozen core, ASCII text data/psi4-1.3.2/samples/dfmp2-fc/test.in: script text executable for Kr--Kr nocp energies with all-electron basis set to check frozen core, ASCII text data/psi4-1.3.2/samples/dfmp2-freq1/input.dat: script text executable for DF-MP2 frequency by difference of energies for H2O, ASCII text data/psi4-1.3.2/samples/dfmp2-freq1/test.in: script text executable for DF-MP2 frequency by difference of energies for H2O, ASCII text data/psi4-1.3.2/samples/dfmp2-freq2/input.dat: script text executable for DF-MP2 frequency by difference of energies for H2O, ASCII text data/psi4-1.3.2/samples/dfmp2-freq2/test.in: script text executable for DF-MP2 frequency by difference of energies for H2O, ASCII text data/psi4-1.3.2/samples/dfmp2-grad1/input.dat: script text executable for DF-MP2 cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfmp2-grad1/test.in: script text executable for DF-MP2 cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfmp2-grad2/input.dat: script text executable for DF-MP2 cc-pVDZ gradient for the NO molecule., ASCII text data/psi4-1.3.2/samples/dfmp2-grad2/test.in: script text executable for DF-MP2 cc-pVDZ gradient for the NO molecule., ASCII text data/psi4-1.3.2/samples/dfmp2-grad3/input.dat: script text executable for DF-MP2 cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfmp2-grad3/test.in: script text executable for DF-MP2 cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfmp2-grad4/input.dat: script text executable for DF-MP2 cc-pVDZ gradient for the NO molecule., ASCII text data/psi4-1.3.2/samples/dfmp2-grad4/test.in: script text executable for DF-MP2 cc-pVDZ gradient for the NO molecule., ASCII text data/psi4-1.3.2/samples/dfmp2-grad5/input.dat: script text executable for Tests DF-MP2 gradient in the presence of a dipole field, ASCII text data/psi4-1.3.2/samples/dfmp2-grad5/test.in: script text executable for Tests DF-MP2 gradient in the presence of a dipole field, ASCII text data/psi4-1.3.2/samples/dfomp2-1/input.dat: script text executable for OMP2 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfomp2-1/test.in: script text executable for OMP2 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfomp2-2/input.dat: script text executable for OMP2 cc-pVDZ energy for the NO molecule., ASCII text data/psi4-1.3.2/samples/dfomp2-2/test.in: script text executable for OMP2 cc-pVDZ energy for the NO molecule., ASCII text data/psi4-1.3.2/samples/dfomp2-3/input.dat: script text executable for OMP2 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfomp2-3/test.in: script text executable for OMP2 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfomp2-4/input.dat: script text executable for OMP2 cc-pVDZ energy for the NO molecule., ASCII text data/psi4-1.3.2/samples/dfomp2-4/test.in: script text executable for OMP2 cc-pVDZ energy for the NO molecule., ASCII text data/psi4-1.3.2/samples/dfomp2-grad1/input.dat: script text executable for DF-OMP2 cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfomp2-grad1/test.in: script text executable for DF-OMP2 cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfomp2-grad2/input.dat: script text executable for OMP2 cc-pVDZ energy for the NO molecule., ASCII text data/psi4-1.3.2/samples/dfomp2-grad2/test.in: script text executable for OMP2 cc-pVDZ energy for the NO molecule., ASCII text data/psi4-1.3.2/samples/dfomp2-grad3/input.dat: script text executable for Tests OMP2 gradient in the presence of a dipole field, ASCII text data/psi4-1.3.2/samples/dfomp2-grad3/test.in: script text executable for Tests OMP2 gradient in the presence of a dipole field, ASCII text data/psi4-1.3.2/samples/dfomp2p5-1/input.dat: script text executable for DF-OMP2.5 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfomp2p5-1/test.in: script text executable for DF-OMP2.5 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfomp2p5-2/input.dat: script text executable for DF-OMP2.5 cc-pVDZ energy for the H2O+ cation, ASCII text data/psi4-1.3.2/samples/dfomp2p5-2/test.in: script text executable for DF-OMP2.5 cc-pVDZ energy for the H2O+ cation, ASCII text data/psi4-1.3.2/samples/dfomp2p5-grad1/input.dat: script text executable for DF-OMP2.5 cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfomp2p5-grad1/test.in: script text executable for DF-OMP2.5 cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfomp2p5-grad2/input.dat: script text executable for DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation., ASCII text data/psi4-1.3.2/samples/dfomp2p5-grad2/test.in: script text executable for DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation., ASCII text data/psi4-1.3.2/samples/dfomp3-1/input.dat: script text executable for DF-OMP3 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfomp3-1/test.in: script text executable for DF-OMP3 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfomp3-2/input.dat: script text executable for DF-OMP3 cc-pVDZ energy for the H2O+ cation, ASCII text data/psi4-1.3.2/samples/dfomp3-2/test.in: script text executable for DF-OMP3 cc-pVDZ energy for the H2O+ cation, ASCII text data/psi4-1.3.2/samples/dfomp3-grad1/input.dat: script text executable for DF-OMP3 cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfomp3-grad1/test.in: script text executable for DF-OMP3 cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/samples/dfomp3-grad2/input.dat: script text executable for DF-OMP3 cc-pVDZ gradients for the H2O+ cation., ASCII text data/psi4-1.3.2/samples/dfomp3-grad2/test.in: script text executable for DF-OMP3 cc-pVDZ gradients for the H2O+ cation., ASCII text data/psi4-1.3.2/samples/dfrasscf-sp/input.dat: script text executable for 6-31G** H2O Test RASSCF Energy Point, ASCII text data/psi4-1.3.2/samples/dfrasscf-sp/test.in: script text executable for 6-31G** H2O Test RASSCF Energy Point, ASCII text data/psi4-1.3.2/samples/dfscf-bz2/input.dat: script text executable for Benzene Dimer DF-HF/cc-pVDZ, ASCII text data/psi4-1.3.2/samples/dfscf-bz2/test.in: script text executable for Benzene Dimer DF-HF/cc-pVDZ, ASCII text data/psi4-1.3.2/samples/dft-b2plyp/input.dat: script text executable for Double-hybrid density functional B2PYLP. Reproduces portion of Table I, ASCII text data/psi4-1.3.2/samples/dft-b2plyp/test.in: script text executable for Double-hybrid density functional B2PYLP. Reproduces portion of Table I, ASCII text data/psi4-1.3.2/samples/dft-b3lyp/input.dat: script text executable for Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs, ASCII text data/psi4-1.3.2/samples/dft-b3lyp/test.in: script text executable for Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs, ASCII text data/psi4-1.3.2/samples/dft-custom-dhdf/input.dat: ASCII text data/psi4-1.3.2/samples/dft-custom-dhdf/test.in: ASCII text data/psi4-1.3.2/samples/dft-custom-gga/input.dat: script text executable for DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py, ASCII text data/psi4-1.3.2/samples/dft-custom-gga/test.in: script text executable for DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py, ASCII text data/psi4-1.3.2/samples/dft-custom-hybrid/input.dat: script text executable for DFT (hybrids) test of implementations in: hybrid_superfuncs.py, ASCII text data/psi4-1.3.2/samples/dft-custom-hybrid/test.in: script text executable for DFT (hybrids) test of implementations in: hybrid_superfuncs.py, ASCII text data/psi4-1.3.2/samples/dft-custom-mgga/input.dat: ASCII text data/psi4-1.3.2/samples/dft-custom-mgga/test.in: ASCII text data/psi4-1.3.2/samples/dft-custom/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/dft-custom/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/dft-dldf/input.dat: script text executable for Dispersionless density functional (dlDF+D) internal match to Psi4, ASCII text data/psi4-1.3.2/samples/dft-dldf/test.in: script text executable for Dispersionless density functional (dlDF+D) internal match to Psi4, ASCII text data/psi4-1.3.2/samples/dft-dsd/input.dat: script text executable for DSD S22 Ammonia test, ASCII text data/psi4-1.3.2/samples/dft-dsd/test.in: script text executable for DSD S22 Ammonia test, ASCII text data/psi4-1.3.2/samples/dft-freq/input.dat: script text executable for Frequencies for H2O B3LYP/6-31G* at optimized geometry, ASCII text data/psi4-1.3.2/samples/dft-freq/test.in: script text executable for Frequencies for H2O B3LYP/6-31G* at optimized geometry, ASCII text data/psi4-1.3.2/samples/dft-ghost/input.dat: script text executable for DFT Functional Test for Range-Seperated Hybrids and Ghost atoms, ASCII text data/psi4-1.3.2/samples/dft-ghost/test.in: script text executable for DFT Functional Test for Range-Seperated Hybrids and Ghost atoms, ASCII text data/psi4-1.3.2/samples/dft-grac/input.dat: script text executable for Gradient regularized asymptotic correction (GRAC) test., ASCII text data/psi4-1.3.2/samples/dft-grac/test.in: script text executable for Gradient regularized asymptotic correction (GRAC) test., ASCII text data/psi4-1.3.2/samples/dft-grad-disk/input.dat: script text executable for A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory , ASCII text data/psi4-1.3.2/samples/dft-grad-disk/test.in: script text executable for A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory , ASCII text data/psi4-1.3.2/samples/dft-grad-lr1/input.dat: script text executable for wB97X-D cc-pVDZ gradient of S22 HCN, ASCII text data/psi4-1.3.2/samples/dft-grad-lr1/test.in: script text executable for wB97X-D cc-pVDZ gradient of S22 HCN, ASCII text data/psi4-1.3.2/samples/dft-grad-lr2/input.dat: script text executable for Tests CAM gradients with and without XC pieces to narrow grid error, ASCII text data/psi4-1.3.2/samples/dft-grad-lr2/test.in: script text executable for Tests CAM gradients with and without XC pieces to narrow grid error, ASCII text data/psi4-1.3.2/samples/dft-grad-lr3/input.dat: script text executable for wB97X-D test for a large UKS molecule, ASCII text data/psi4-1.3.2/samples/dft-grad-lr3/test.in: script text executable for wB97X-D test for a large UKS molecule, ASCII text data/psi4-1.3.2/samples/dft-grad-meta/input.dat: script text executable for meta-GGA gradients of water and ssh molecules, ASCII text data/psi4-1.3.2/samples/dft-grad-meta/test.in: script text executable for meta-GGA gradients of water and ssh molecules, ASCII text data/psi4-1.3.2/samples/dft-grad1/input.dat: script text executable for DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN, ASCII text data/psi4-1.3.2/samples/dft-grad1/test.in: script text executable for DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN, ASCII text data/psi4-1.3.2/samples/dft-grad2/input.dat: script text executable for DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN, ASCII text data/psi4-1.3.2/samples/dft-grad2/test.in: script text executable for DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN, ASCII text data/psi4-1.3.2/samples/dft-jk/input.dat: script text executable for DFT JK on-disk test, ASCII text data/psi4-1.3.2/samples/dft-jk/test.in: script text executable for DFT JK on-disk test, ASCII text data/psi4-1.3.2/samples/dft-omega/input.dat: script text executable for Test omega is setable, ASCII text data/psi4-1.3.2/samples/dft-omega/test.in: script text executable for Test omega is setable, ASCII text data/psi4-1.3.2/samples/dft-pbe0-2/input.dat: script text executable for Internal match to psi4, test to match to literature values in litref.in/litref.out, ASCII text data/psi4-1.3.2/samples/dft-pbe0-2/test.in: script text executable for Internal match to psi4, test to match to literature values in litref.in/litref.out, ASCII text data/psi4-1.3.2/samples/dft-psivar/input.dat: script text executable for HF and DFT variants single-points on zmat methane, mostly to test that , ASCII text data/psi4-1.3.2/samples/dft-psivar/test.in: script text executable for HF and DFT variants single-points on zmat methane, mostly to test that , ASCII text data/psi4-1.3.2/samples/dft-reference/input.dat: script text executable for MP2 with a PBE0 reference computation, ASCII text data/psi4-1.3.2/samples/dft-reference/test.in: script text executable for MP2 with a PBE0 reference computation, ASCII text data/psi4-1.3.2/samples/dft-smoke/input.dat: script text executable for DFT Functional Smoke Test, ASCII text data/psi4-1.3.2/samples/dft-smoke/test.in: script text executable for DFT Functional Smoke Test, ASCII text data/psi4-1.3.2/samples/dft-vv10/input.dat: script text executable for He Dimer VV10 functional test., ASCII text data/psi4-1.3.2/samples/dft-vv10/test.in: script text executable for He Dimer VV10 functional test., ASCII text data/psi4-1.3.2/samples/dft1-alt/input.dat: script text executable for DFT Functional Test, ASCII text data/psi4-1.3.2/samples/dft1-alt/test.in: script text executable for DFT Functional Test, ASCII text data/psi4-1.3.2/samples/dft1/input.dat: script text executable for DFT Functional Test, ASCII text data/psi4-1.3.2/samples/dft1/test.in: script text executable for DFT Functional Test, ASCII text data/psi4-1.3.2/samples/dft2/input.dat: script text executable for DFT Functional Test, ASCII text data/psi4-1.3.2/samples/dft2/test.in: script text executable for DFT Functional Test, ASCII text data/psi4-1.3.2/samples/dft3/input.dat: script text executable for DFT integral algorithms test, performing w-B97 RKS and UKS computations on water and its cation,, ASCII text data/psi4-1.3.2/samples/dft3/test.in: script text executable for DFT integral algorithms test, performing w-B97 RKS and UKS computations on water and its cation,, ASCII text data/psi4-1.3.2/samples/dftd3/energy/input.dat: script text executable for Exercises the various DFT-D corrections, both through python directly and through c++, ASCII text data/psi4-1.3.2/samples/dftd3/energy/test.in: script text executable for Exercises the various DFT-D corrections, both through python directly and through c++, ASCII text data/psi4-1.3.2/samples/dftd3/grad/input.dat: script text executable for DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN, calling Grimme's dftd3 program for -D2 gradients, ASCII text data/psi4-1.3.2/samples/dftd3/grad/test.in: script text executable for DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN, calling Grimme's dftd3 program for -D2 gradients, ASCII text data/psi4-1.3.2/samples/dftd3/psithon2/input.dat: script text executable for Accesses basis sets, databases, plugins, and executables in non-install locations, ASCII text data/psi4-1.3.2/samples/dftd3/psithon2/test.in: script text executable for Accesses basis sets, databases, plugins, and executables in non-install locations, ASCII text data/psi4-1.3.2/samples/dftd3/version/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/dftd3/version/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/dkh/molpro-2order/input.dat: script text executable for DKH comparison Psi4 vs. Molpro from http://forum.psicode.org/t/problems-enabling-dkh/388/3, ASCII text data/psi4-1.3.2/samples/dkh/molpro-2order/test.in: script text executable for DKH comparison Psi4 vs. Molpro from http://forum.psicode.org/t/problems-enabling-dkh/388/3, ASCII text data/psi4-1.3.2/samples/erd/mp2-module/input.dat: script text executable for OMP2 cc-pVDZ energy for the H2O molecule and using ERD integrals., ASCII text data/psi4-1.3.2/samples/erd/mp2-module/test.in: script text executable for OMP2 cc-pVDZ energy for the H2O molecule and using ERD integrals., ASCII text data/psi4-1.3.2/samples/erd/scf5/input.dat: script text executable for Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set and using , ASCII text data/psi4-1.3.2/samples/erd/scf5/test.in: script text executable for Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set and using , ASCII text data/psi4-1.3.2/samples/example_psi4rc_file: ASCII text data/psi4-1.3.2/samples/extern1/input.dat: script text executable for External potential calculation involving a TIP3P water and a QM water., ASCII text data/psi4-1.3.2/samples/extern1/test.in: script text executable for External potential calculation involving a TIP3P water and a QM water., ASCII text data/psi4-1.3.2/samples/extern2/input.dat: script text executable for External potential calculation involving a TIP3P water and a QM water for DFMP2., ASCII text data/psi4-1.3.2/samples/extern2/test.in: script text executable for External potential calculation involving a TIP3P water and a QM water for DFMP2., ASCII text data/psi4-1.3.2/samples/fci-coverage/input.dat: script text executable for 6-31G H2O Test for coverage, ASCII text data/psi4-1.3.2/samples/fci-coverage/test.in: script text executable for 6-31G H2O Test for coverage, ASCII text data/psi4-1.3.2/samples/fci-dipole/input.dat: script text executable for 6-31G H2O Test FCI Energy Point, ASCII text data/psi4-1.3.2/samples/fci-dipole/test.in: script text executable for 6-31G H2O Test FCI Energy Point, ASCII text data/psi4-1.3.2/samples/fci-h2o-2/input.dat: script text executable for 6-31G H2O Test FCI Energy Point, ASCII text data/psi4-1.3.2/samples/fci-h2o-2/test.in: script text executable for 6-31G H2O Test FCI Energy Point, ASCII text data/psi4-1.3.2/samples/fci-h2o-fzcv/input.dat: script text executable for 6-31G H2O Test FCI Energy Point, ASCII text data/psi4-1.3.2/samples/fci-h2o-fzcv/test.in: script text executable for 6-31G H2O Test FCI Energy Point, ASCII text data/psi4-1.3.2/samples/fci-h2o/input.dat: script text executable for 6-31G H2O Test FCI Energy Point, ASCII text data/psi4-1.3.2/samples/fci-h2o/test.in: script text executable for 6-31G H2O Test FCI Energy Point, ASCII text data/psi4-1.3.2/samples/fci-tdm-2/input.dat: script text executable for BH-H2+ FCI/cc-pVDZ Transition Dipole Moment, ASCII text data/psi4-1.3.2/samples/fci-tdm-2/test.in: script text executable for BH-H2+ FCI/cc-pVDZ Transition Dipole Moment, ASCII text data/psi4-1.3.2/samples/fci-tdm/input.dat: script text executable for He2+ FCI/cc-pVDZ Transition Dipole Moment, ASCII text data/psi4-1.3.2/samples/fci-tdm/test.in: script text executable for He2+ FCI/cc-pVDZ Transition Dipole Moment, ASCII text data/psi4-1.3.2/samples/fcidump/input.dat: script text executable for test FCIDUMP functionality for rhf/uhf, ASCII text data/psi4-1.3.2/samples/fcidump/test.in: script text executable for test FCIDUMP functionality for rhf/uhf, ASCII text data/psi4-1.3.2/samples/fd-freq-energy-large/input.dat: script text executable for SCF DZ finite difference frequencies by energies for C4NH4, ASCII text data/psi4-1.3.2/samples/fd-freq-energy-large/test.in: script text executable for SCF DZ finite difference frequencies by energies for C4NH4, ASCII text data/psi4-1.3.2/samples/fd-freq-energy/input.dat: script text executable for SCF STO-3G finite-difference frequencies from energies for H2O, ASCII text data/psi4-1.3.2/samples/fd-freq-energy/test.in: script text executable for SCF STO-3G finite-difference frequencies from energies for H2O, ASCII text data/psi4-1.3.2/samples/fd-freq-gradient-large/input.dat: script text executable for SCF DZ finite difference frequencies by gradients for C4NH4, ASCII text data/psi4-1.3.2/samples/fd-freq-gradient-large/test.in: script text executable for SCF DZ finite difference frequencies by gradients for C4NH4, ASCII text data/psi4-1.3.2/samples/fd-freq-gradient/input.dat: script text executable for SCF STO-3G finite-differences frequencies from gradients for H2O, ASCII text data/psi4-1.3.2/samples/fd-freq-gradient/test.in: script text executable for SCF STO-3G finite-differences frequencies from gradients for H2O, ASCII text data/psi4-1.3.2/samples/fd-gradient/input.dat: script text executable for SCF STO-3G finite-difference tests, ASCII text data/psi4-1.3.2/samples/fd-gradient/test.in: script text executable for SCF STO-3G finite-difference tests, ASCII text data/psi4-1.3.2/samples/fnocc1/input.dat: script text executable for Test QCISD(T) for H2O/cc-pvdz Energy, ASCII text data/psi4-1.3.2/samples/fnocc1/test.in: script text executable for Test QCISD(T) for H2O/cc-pvdz Energy, ASCII text data/psi4-1.3.2/samples/fnocc2/input.dat: script text executable for Test G2 method for H2O, ASCII text data/psi4-1.3.2/samples/fnocc2/test.in: script text executable for Test G2 method for H2O, ASCII text data/psi4-1.3.2/samples/fnocc3/input.dat: script text executable for Test FNO-QCISD(T) computation, ASCII text data/psi4-1.3.2/samples/fnocc3/test.in: script text executable for Test FNO-QCISD(T) computation, ASCII text data/psi4-1.3.2/samples/fnocc4/input.dat: script text executable for Test FNO-DF-CCSD(T) energy, ASCII text data/psi4-1.3.2/samples/fnocc4/test.in: script text executable for Test FNO-DF-CCSD(T) energy, ASCII text data/psi4-1.3.2/samples/frac-ip-fitting/input.dat: script text executable for Omega optimization for LRC functional wB97 on water, ASCII text data/psi4-1.3.2/samples/frac-ip-fitting/test.in: script text executable for Omega optimization for LRC functional wB97 on water, ASCII text data/psi4-1.3.2/samples/frac-traverse/input.dat: script text executable for Scan fractional occupation of electrons, ASCII text data/psi4-1.3.2/samples/frac-traverse/test.in: script text executable for Scan fractional occupation of electrons, ASCII text data/psi4-1.3.2/samples/frac/input.dat: script text executable for Carbon/UHF Fractionally-Occupied SCF Test Case , ASCII text data/psi4-1.3.2/samples/frac/test.in: script text executable for Carbon/UHF Fractionally-Occupied SCF Test Case , ASCII text data/psi4-1.3.2/samples/freq-isotope1/input.dat: script text executable for Vibrational and thermo analysis of several water isotopologs., ASCII text data/psi4-1.3.2/samples/freq-isotope1/test.in: script text executable for Vibrational and thermo analysis of several water isotopologs., ASCII text data/psi4-1.3.2/samples/freq-isotope2/input.dat: script text executable for Vibrational and thermo analysis of several water isotopologs., ASCII text data/psi4-1.3.2/samples/freq-isotope2/test.in: script text executable for Vibrational and thermo analysis of several water isotopologs., ASCII text data/psi4-1.3.2/samples/fsapt-allterms/input.dat: script text executable for This test case shows an example of running and analyzing a standard, ASCII text data/psi4-1.3.2/samples/fsapt-allterms/test.in: script text executable for This test case shows an example of running and analyzing a standard, ASCII text data/psi4-1.3.2/samples/fsapt-diff1/input.dat: script text executable for This test case shows an example of running and analyzing a difference, ASCII text data/psi4-1.3.2/samples/fsapt-diff1/test.in: script text executable for This test case shows an example of running and analyzing a difference, ASCII text data/psi4-1.3.2/samples/fsapt-terms/input.dat: script text executable for F-SAPT0/jun-cc-pvdz procedure for methane dimer , ASCII text data/psi4-1.3.2/samples/fsapt-terms/test.in: script text executable for F-SAPT0/jun-cc-pvdz procedure for methane dimer , ASCII text data/psi4-1.3.2/samples/fsapt1/input.dat: script text executable for This test case shows an example of running and analyzing a standard, ASCII text data/psi4-1.3.2/samples/fsapt1/test.in: script text executable for This test case shows an example of running and analyzing a standard, ASCII text data/psi4-1.3.2/samples/fsapt2/input.dat: script text executable for A very quick correctness test of F-SAPT (see fsapt1 for a real example), ASCII text data/psi4-1.3.2/samples/fsapt2/test.in: script text executable for A very quick correctness test of F-SAPT (see fsapt1 for a real example), ASCII text data/psi4-1.3.2/samples/gcp/dft-custom-hybrid/input.dat: script text executable for DFT (hybrids) + GCP test of implementations in: hybrid_superfuncs.py, ASCII text data/psi4-1.3.2/samples/gcp/dft-custom-hybrid/test.in: script text executable for DFT (hybrids) + GCP test of implementations in: hybrid_superfuncs.py, ASCII text data/psi4-1.3.2/samples/gcp/hf3c-gradients/input.dat: script text executable for HF3C fd and analytical gradient, ASCII text data/psi4-1.3.2/samples/gcp/hf3c-gradients/test.in: script text executable for HF3C fd and analytical gradient, ASCII text data/psi4-1.3.2/samples/gcp/hf3c-hessian/input.dat: script text executable for HF3C fd and analytical frequency, ASCII text data/psi4-1.3.2/samples/gcp/hf3c-hessian/test.in: script text executable for HF3C fd and analytical frequency, ASCII text data/psi4-1.3.2/samples/gcp/hf3c/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/gcp/hf3c/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/gcp/pbeh3c/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/gcp/pbeh3c/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/gdma/gdma1/input.dat: script text executable for Water RHF/cc-pVTZ distributed multipole analysis, ASCII text data/psi4-1.3.2/samples/gdma/gdma1/test.in: script text executable for Water RHF/cc-pVTZ distributed multipole analysis, ASCII text data/psi4-1.3.2/samples/ghosts/input.dat: script text executable for Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy, ASCII text data/psi4-1.3.2/samples/ghosts/test.in: script text executable for Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy, ASCII text data/psi4-1.3.2/samples/gibbs/input.dat: script text executable for Test Gibbs free energies at 298 K of N2, H2O, and CH4., ASCII text data/psi4-1.3.2/samples/gibbs/test.in: script text executable for Test Gibbs free energies at 298 K of N2, H2O, and CH4., ASCII text data/psi4-1.3.2/samples/gpu_dfcc/gpudfcc1/input.dat: script text executable for aug-cc-pvdz H2O Test DF-CCSD vs GPU-DF-CCSD, ASCII text data/psi4-1.3.2/samples/gpu_dfcc/gpudfcc1/test.in: script text executable for aug-cc-pvdz H2O Test DF-CCSD vs GPU-DF-CCSD, ASCII text data/psi4-1.3.2/samples/gpu_dfcc/gpudfcc2/input.dat: script text executable for aug-cc-pvdz H2O Test DF-CCSD(T) vs GPU-DF-CCSD(T), ASCII text data/psi4-1.3.2/samples/gpu_dfcc/gpudfcc2/test.in: script text executable for aug-cc-pvdz H2O Test DF-CCSD(T) vs GPU-DF-CCSD(T), ASCII text data/psi4-1.3.2/samples/isapt1/input.dat: script text executable for This test case shows an example of running and analyzing an, ASCII text data/psi4-1.3.2/samples/isapt1/test.in: script text executable for This test case shows an example of running and analyzing an, ASCII text data/psi4-1.3.2/samples/isapt2/input.dat: script text executable for This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details, ASCII text data/psi4-1.3.2/samples/isapt2/test.in: script text executable for This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details, ASCII text data/psi4-1.3.2/samples/json/schema-1-energy/input.py: script text executable for test QC_JSON Schema for energy, ASCII text data/psi4-1.3.2/samples/json/schema-1-energy/test.py: script text executable for test QC_JSON Schema for energy, ASCII text data/psi4-1.3.2/samples/json/schema-1-ghost/input.py: script text executable for test QC_JSON Schema with ghost atoms, ASCII text data/psi4-1.3.2/samples/json/schema-1-ghost/test.py: script text executable for test QC_JSON Schema with ghost atoms, ASCII text data/psi4-1.3.2/samples/json/schema-1-gradient/input.py: script text executable for test QC_JSON Schema for gradient, ASCII text data/psi4-1.3.2/samples/json/schema-1-gradient/test.py: script text executable for test QC_JSON Schema for gradient, ASCII text data/psi4-1.3.2/samples/json/schema-1-orient/input.py: script text executable for test QC_JSON Schema mol orientation, ASCII text data/psi4-1.3.2/samples/json/schema-1-orient/test.py: script text executable for test QC_JSON Schema mol orientation, ASCII text data/psi4-1.3.2/samples/json/schema-1-properties/input.py: script text executable for test QC_JSON Schema for properties, ASCII text data/psi4-1.3.2/samples/json/schema-1-properties/test.py: script text executable for test QC_JSON Schema for properties, ASCII text data/psi4-1.3.2/samples/json/schema-1-throws/input.py: script text executable for test QC_JSON Schema noncontiguous mol, ASCII text data/psi4-1.3.2/samples/json/schema-1-throws/test.py: script text executable for test QC_JSON Schema noncontiguous mol, ASCII text data/psi4-1.3.2/samples/libefp/efp-grad/input.dat: script text executable for EFP gradient many-EFP-fragment system (geom and E from libefp pol_3a test)., ASCII text data/psi4-1.3.2/samples/libefp/efp-grad/test.in: script text executable for EFP gradient many-EFP-fragment system (geom and E from libefp pol_3a test)., ASCII text data/psi4-1.3.2/samples/libefp/qchem-efp-sp/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/libefp/qchem-efp-sp/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/libefp/qchem-qmefp-puream-sp/input.dat: script text executable for EFP on mixed QM (water) and EFP (water + 2 * ammonia) system., ASCII text data/psi4-1.3.2/samples/libefp/qchem-qmefp-puream-sp/test.in: script text executable for EFP on mixed QM (water) and EFP (water + 2 * ammonia) system., ASCII text data/psi4-1.3.2/samples/libefp/qchem-qmefp-sp/input.dat: script text executable for EFP on mixed QM (water) and EFP (water + 2 * ammonia) system., ASCII text data/psi4-1.3.2/samples/libefp/qchem-qmefp-sp/test.in: script text executable for EFP on mixed QM (water) and EFP (water + 2 * ammonia) system., ASCII text data/psi4-1.3.2/samples/libefp/qmefp-moldomains/input.dat: script text executable for EFP on mixed QM and EFP systems, testing that right parts, ASCII text data/psi4-1.3.2/samples/libefp/qmefp-moldomains/test.in: script text executable for EFP on mixed QM and EFP systems, testing that right parts, ASCII text data/psi4-1.3.2/samples/matrix1/input.dat: script text executable for An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating, ASCII text data/psi4-1.3.2/samples/matrix1/test.in: script text executable for An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating, ASCII text data/psi4-1.3.2/samples/mcscf1/input.dat: script text executable for ROHF 6-31G** energy of the $^{3}B@@1$ state of CH2, with Z-matrix input. The occupations, ASCII text data/psi4-1.3.2/samples/mcscf1/test.in: script text executable for ROHF 6-31G** energy of the $^{3}B@@1$ state of CH2, with Z-matrix input. The occupations, ASCII text data/psi4-1.3.2/samples/mcscf2/input.dat: script text executable for TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input., ASCII text data/psi4-1.3.2/samples/mcscf2/test.in: script text executable for TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input., ASCII text data/psi4-1.3.2/samples/mcscf3/input.dat: script text executable for RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input., ASCII text data/psi4-1.3.2/samples/mcscf3/test.in: script text executable for RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input., ASCII text data/psi4-1.3.2/samples/mints-benchmark/input.dat: script text executable for run some BLAS benchmarks, ASCII text data/psi4-1.3.2/samples/mints-benchmark/test.in: script text executable for run some BLAS benchmarks, ASCII text data/psi4-1.3.2/samples/mints-helper/input.dat: script text executable for A general test of the MintsHelper function, ASCII text data/psi4-1.3.2/samples/mints-helper/test.in: script text executable for A general test of the MintsHelper function, ASCII text data/psi4-1.3.2/samples/mints1/input.dat: script text executable for Symmetry tests for a range of molecules. This doesn't actually compute any energies, but, ASCII text data/psi4-1.3.2/samples/mints1/test.in: script text executable for Symmetry tests for a range of molecules. This doesn't actually compute any energies, but, ASCII text data/psi4-1.3.2/samples/mints10/input.dat: script text executable for H2 with tiny basis set, to test basis set parser's handling of integers, ASCII text data/psi4-1.3.2/samples/mints10/test.in: script text executable for H2 with tiny basis set, to test basis set parser's handling of integers, ASCII text data/psi4-1.3.2/samples/mints12/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/mints12/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/mints2/input.dat: script text executable for A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms, ASCII text data/psi4-1.3.2/samples/mints2/test.in: script text executable for A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms, ASCII text data/psi4-1.3.2/samples/mints3/input.dat: script text executable for Test individual integral objects for correctness., ASCII text data/psi4-1.3.2/samples/mints3/test.in: script text executable for Test individual integral objects for correctness., ASCII text data/psi4-1.3.2/samples/mints4/input.dat: script text executable for A demonstration of mixed Cartesian/ZMatrix geometry specification, using variables, for, ASCII text data/psi4-1.3.2/samples/mints4/test.in: script text executable for A demonstration of mixed Cartesian/ZMatrix geometry specification, using variables, for, ASCII text data/psi4-1.3.2/samples/mints5/input.dat: script text executable for Tests to determine full point group symmetry. Currently, these only matter, ASCII text data/psi4-1.3.2/samples/mints5/test.in: script text executable for Tests to determine full point group symmetry. Currently, these only matter, ASCII text data/psi4-1.3.2/samples/mints6/input.dat: script text executable for Patch of a glycine with a methyl group, to make alanine, then DF-SCF , ASCII text data/psi4-1.3.2/samples/mints6/test.in: script text executable for Patch of a glycine with a methyl group, to make alanine, then DF-SCF , ASCII text data/psi4-1.3.2/samples/mints8/input.dat: script text executable for Patch of a glycine with a methyl group, to make alanine, then DF-SCF , ASCII text data/psi4-1.3.2/samples/mints8/test.in: script text executable for Patch of a glycine with a methyl group, to make alanine, then DF-SCF , ASCII text data/psi4-1.3.2/samples/mints9/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/mints9/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/molden1/input.dat: script text executable for Test of the superposition of atomic densities (SAD) guess, using a highly distorted water, ASCII text data/psi4-1.3.2/samples/molden1/test.in: script text executable for Test of the superposition of atomic densities (SAD) guess, using a highly distorted water, ASCII text data/psi4-1.3.2/samples/molden2/input.dat: script text executable for Test of the superposition of atomic densities (SAD) guess, using a highly distorted water, ASCII text data/psi4-1.3.2/samples/molden2/test.in: script text executable for Test of the superposition of atomic densities (SAD) guess, using a highly distorted water, ASCII text data/psi4-1.3.2/samples/mom/input.dat: script text executable for Maximum Overlap Method (MOM) Test., ASCII text data/psi4-1.3.2/samples/mom/test.in: script text executable for Maximum Overlap Method (MOM) Test., ASCII text data/psi4-1.3.2/samples/mp2-1/input.dat: script text executable for All-electron MP2 6-31G** geometry optimization of water, ASCII text data/psi4-1.3.2/samples/mp2-1/test.in: script text executable for All-electron MP2 6-31G** geometry optimization of water, ASCII text data/psi4-1.3.2/samples/mp2-def2/input.dat: script text executable for Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP , ASCII text data/psi4-1.3.2/samples/mp2-def2/test.in: script text executable for Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP , ASCII text data/psi4-1.3.2/samples/mp2-grad1/input.dat: script text executable for MP2 cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/samples/mp2-grad1/test.in: script text executable for MP2 cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/samples/mp2-grad2/input.dat: script text executable for MP2 cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/samples/mp2-grad2/test.in: script text executable for MP2 cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/samples/mp2-module/input.dat: script text executable for OMP2 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/mp2-module/test.in: script text executable for OMP2 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/mp2-property/input.dat: script text executable for MP2 cc-pvDZ properties for Nitrogen oxide, ASCII text data/psi4-1.3.2/samples/mp2-property/test.in: script text executable for MP2 cc-pvDZ properties for Nitrogen oxide, ASCII text data/psi4-1.3.2/samples/mp2p5-grad1/input.dat: script text executable for MP2.5 cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/samples/mp2p5-grad1/test.in: script text executable for MP2.5 cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/samples/mp2p5-grad2/input.dat: script text executable for MP2.5 cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/samples/mp2p5-grad2/test.in: script text executable for MP2.5 cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/samples/mp3-grad1/input.dat: script text executable for MP3 cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/samples/mp3-grad1/test.in: script text executable for MP3 cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/samples/mp3-grad2/input.dat: script text executable for MP3 cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/samples/mp3-grad2/test.in: script text executable for MP3 cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/samples/mpn-bh/input.dat: script text executable for MP(n)/aug-cc-pVDZ BH Energy Point, with n=2-19. Compare against , ASCII text data/psi4-1.3.2/samples/mpn-bh/test.in: script text executable for MP(n)/aug-cc-pVDZ BH Energy Point, with n=2-19. Compare against , ASCII text data/psi4-1.3.2/samples/mrcc/ccsd_t_/input.dat: script text executable for CCSD(T) cc-pVDZ geometry optimization for the H2O molecule using MRCC., ASCII text data/psi4-1.3.2/samples/mrcc/ccsd_t_/test.in: script text executable for CCSD(T) cc-pVDZ geometry optimization for the H2O molecule using MRCC., ASCII text data/psi4-1.3.2/samples/mrcc/ccsdt/input.dat: script text executable for CCSDT cc-pVDZ energy for the H2O molecule using MRCC, ASCII text data/psi4-1.3.2/samples/mrcc/ccsdt/test.in: script text executable for CCSDT cc-pVDZ energy for the H2O molecule using MRCC, ASCII text data/psi4-1.3.2/samples/mrcc/ccsdt_q_/input.dat: script text executable for CCSDT(Q) cc-pVDZ energy for the H2O molecule using MRCC., ASCII text data/psi4-1.3.2/samples/mrcc/ccsdt_q_/test.in: script text executable for CCSDT(Q) cc-pVDZ energy for the H2O molecule using MRCC., ASCII text data/psi4-1.3.2/samples/mrcc/optfreq/input.dat: script text executable for CCSDT cc-pVDZ optimization and frequencies for the H2O molecule using MRCC, ASCII text data/psi4-1.3.2/samples/mrcc/optfreq/test.in: script text executable for CCSDT cc-pVDZ optimization and frequencies for the H2O molecule using MRCC, ASCII text data/psi4-1.3.2/samples/mrcc/rohf_ccsdt_q_/input.dat: script text executable for rohf ccsdt(q) using mrcc, ASCII text data/psi4-1.3.2/samples/mrcc/rohf_ccsdt_q_/test.in: script text executable for rohf ccsdt(q) using mrcc, ASCII text data/psi4-1.3.2/samples/nbody-convergence/input.dat: script text executable for Convergence of many-body gradients of different BSSE schemes, ASCII text data/psi4-1.3.2/samples/nbody-convergence/test.in: script text executable for Convergence of many-body gradients of different BSSE schemes, ASCII text data/psi4-1.3.2/samples/nbody-cp-gradient/input.dat: script text executable for Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)), ASCII text data/psi4-1.3.2/samples/nbody-cp-gradient/test.in: script text executable for Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)), ASCII text data/psi4-1.3.2/samples/nbody-freq/input.dat: script text executable for Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)), ASCII text data/psi4-1.3.2/samples/nbody-freq/test.in: script text executable for Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)), ASCII text data/psi4-1.3.2/samples/nbody-he-cluster/input.dat: script text executable for MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex, ASCII text data/psi4-1.3.2/samples/nbody-he-cluster/test.in: script text executable for MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex, ASCII text data/psi4-1.3.2/samples/nbody-intermediates/input.dat: script text executable for HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex, ASCII text data/psi4-1.3.2/samples/nbody-intermediates/test.in: script text executable for HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex, ASCII text data/psi4-1.3.2/samples/nbody-multi-level/input.dat: script text executable for Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)), ASCII text data/psi4-1.3.2/samples/nbody-multi-level/test.in: script text executable for Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)), ASCII text data/psi4-1.3.2/samples/nbody-nocp-gradient/input.dat: script text executable for Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)), ASCII text data/psi4-1.3.2/samples/nbody-nocp-gradient/test.in: script text executable for Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)), ASCII text data/psi4-1.3.2/samples/nbody-vmfc-gradient/input.dat: script text executable for Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)), ASCII text data/psi4-1.3.2/samples/nbody-vmfc-gradient/test.in: script text executable for Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)), ASCII text data/psi4-1.3.2/samples/numpy-array-interface/input.dat: script text executable for Numpy interface testing, ASCII text data/psi4-1.3.2/samples/numpy-array-interface/test.in: script text executable for Numpy interface testing, ASCII text data/psi4-1.3.2/samples/ocepa-freq1/input.dat: script text executable for OCEPA cc-pVDZ freqs for C2H2, ASCII text data/psi4-1.3.2/samples/ocepa-freq1/test.in: script text executable for OCEPA cc-pVDZ freqs for C2H2, ASCII text data/psi4-1.3.2/samples/ocepa-grad1/input.dat: script text executable for OCEPA cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/samples/ocepa-grad1/test.in: script text executable for OCEPA cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/samples/ocepa-grad2/input.dat: script text executable for OCEPA cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/samples/ocepa-grad2/test.in: script text executable for OCEPA cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/samples/ocepa1/input.dat: script text executable for OCEPA cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/ocepa1/test.in: script text executable for OCEPA cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/ocepa2/input.dat: script text executable for OCEPA cc-pVDZ energy with B3LYP initial guess for the NO radical, ASCII text data/psi4-1.3.2/samples/ocepa2/test.in: script text executable for OCEPA cc-pVDZ energy with B3LYP initial guess for the NO radical, ASCII text data/psi4-1.3.2/samples/ocepa3/input.dat: script text executable for OCEPA cc-pVDZ energy with ROHF initial guess for the NO radical, ASCII text data/psi4-1.3.2/samples/ocepa3/test.in: script text executable for OCEPA cc-pVDZ energy with ROHF initial guess for the NO radical, ASCII text data/psi4-1.3.2/samples/omp2-1/input.dat: script text executable for OMP2 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/omp2-1/test.in: script text executable for OMP2 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/omp2-2/input.dat: script text executable for OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical, ASCII text data/psi4-1.3.2/samples/omp2-2/test.in: script text executable for OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical, ASCII text data/psi4-1.3.2/samples/omp2-3/input.dat: script text executable for OMP2 cc-pVDZ energy for the NO radical, ASCII text data/psi4-1.3.2/samples/omp2-3/test.in: script text executable for OMP2 cc-pVDZ energy for the NO radical, ASCII text data/psi4-1.3.2/samples/omp2-4/input.dat: script text executable for SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule., ASCII text data/psi4-1.3.2/samples/omp2-4/test.in: script text executable for SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule., ASCII text data/psi4-1.3.2/samples/omp2-5/input.dat: script text executable for SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule., ASCII text data/psi4-1.3.2/samples/omp2-5/test.in: script text executable for SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule., ASCII text data/psi4-1.3.2/samples/omp2-grad1/input.dat: script text executable for OMP2 cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/samples/omp2-grad1/test.in: script text executable for OMP2 cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/samples/omp2-grad2/input.dat: script text executable for OMP2 cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/samples/omp2-grad2/test.in: script text executable for OMP2 cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/samples/omp2p5-1/input.dat: script text executable for OMP2 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/omp2p5-1/test.in: script text executable for OMP2 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/omp2p5-2/input.dat: script text executable for OMP2 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/omp2p5-2/test.in: script text executable for OMP2 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/samples/omp2p5-grad1/input.dat: script text executable for OMP2.5 cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/samples/omp2p5-grad1/test.in: script text executable for OMP2.5 cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/samples/omp2p5-grad2/input.dat: script text executable for OMP2.5 cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/samples/omp2p5-grad2/test.in: script text executable for OMP2.5 cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/samples/omp3-1/input.dat: script text executable for OMP3 cc-pVDZ energy for the H2O molecule, ASCII text data/psi4-1.3.2/samples/omp3-1/test.in: script text executable for OMP3 cc-pVDZ energy for the H2O molecule, ASCII text data/psi4-1.3.2/samples/omp3-2/input.dat: script text executable for OMP3 cc-pVDZ energy with ROHF initial guess for the NO radical, ASCII text data/psi4-1.3.2/samples/omp3-2/test.in: script text executable for OMP3 cc-pVDZ energy with ROHF initial guess for the NO radical, ASCII text data/psi4-1.3.2/samples/omp3-3/input.dat: script text executable for OMP3 cc-pVDZ energy with B3LYP initial guess for the NO radical, ASCII text data/psi4-1.3.2/samples/omp3-3/test.in: script text executable for OMP3 cc-pVDZ energy with B3LYP initial guess for the NO radical, ASCII text data/psi4-1.3.2/samples/omp3-4/input.dat: script text executable for SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule., ASCII text data/psi4-1.3.2/samples/omp3-4/test.in: script text executable for SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule., ASCII text data/psi4-1.3.2/samples/omp3-5/input.dat: script text executable for SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule., ASCII text data/psi4-1.3.2/samples/omp3-5/test.in: script text executable for SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule., ASCII text data/psi4-1.3.2/samples/omp3-grad1/input.dat: script text executable for OMP3 cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/samples/omp3-grad1/test.in: script text executable for OMP3 cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/samples/omp3-grad2/input.dat: script text executable for OMP3 cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/samples/omp3-grad2/test.in: script text executable for OMP3 cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/samples/opt-freeze-coords/input.dat: script text executable for SCF/cc-pVDZ optimization example with frozen cartesian, ASCII text data/psi4-1.3.2/samples/opt-freeze-coords/test.in: script text executable for SCF/cc-pVDZ optimization example with frozen cartesian, ASCII text data/psi4-1.3.2/samples/opt-full-hess-every/input.dat: script text executable for SCF/sto-3g optimization with a hessian every step, ASCII text data/psi4-1.3.2/samples/opt-full-hess-every/test.in: script text executable for SCF/sto-3g optimization with a hessian every step, ASCII text data/psi4-1.3.2/samples/opt-irc-1/input.dat: script text executable for Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. , ASCII text data/psi4-1.3.2/samples/opt-irc-1/test.in: script text executable for Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. , ASCII text data/psi4-1.3.2/samples/opt-irc-2/input.dat: script text executable for Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory., ASCII text data/psi4-1.3.2/samples/opt-irc-2/test.in: script text executable for Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory., ASCII text data/psi4-1.3.2/samples/opt-multi-dimer-c1/input.dat: script text executable for Multi-fragment opt of C2h methane dimer with user-combined reference points., ASCII text data/psi4-1.3.2/samples/opt-multi-dimer-c1/test.in: script text executable for Multi-fragment opt of C2h methane dimer with user-combined reference points., ASCII text data/psi4-1.3.2/samples/opt-multi-dimer-c2h/input.dat: script text executable for Multi-fragment opt of C2h methane dimer with user-combined reference points., ASCII text data/psi4-1.3.2/samples/opt-multi-dimer-c2h/test.in: script text executable for Multi-fragment opt of C2h methane dimer with user-combined reference points., ASCII text data/psi4-1.3.2/samples/opt-multi-frozen-dimer-c2h/input.dat: script text executable for Frozen-fragment opt of C2h methane dimer with user-combined reference points., ASCII text data/psi4-1.3.2/samples/opt-multi-frozen-dimer-c2h/test.in: script text executable for Frozen-fragment opt of C2h methane dimer with user-combined reference points., ASCII text data/psi4-1.3.2/samples/opt1-fd/input.dat: script text executable for SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences, ASCII text data/psi4-1.3.2/samples/opt1-fd/test.in: script text executable for SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences, ASCII text data/psi4-1.3.2/samples/opt1/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/opt1/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/opt10/input.dat: script text executable for 6-31G MP2 transition-state optimization with initial, computed Hessian., ASCII text data/psi4-1.3.2/samples/opt10/test.in: script text executable for 6-31G MP2 transition-state optimization with initial, computed Hessian., ASCII text data/psi4-1.3.2/samples/opt11/input.dat: script text executable for Transition-state optimizations of HOOH to both torsional transition states., ASCII text data/psi4-1.3.2/samples/opt11/test.in: script text executable for Transition-state optimizations of HOOH to both torsional transition states., ASCII text data/psi4-1.3.2/samples/opt12/input.dat: script text executable for SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure, ASCII text data/psi4-1.3.2/samples/opt12/test.in: script text executable for SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure, ASCII text data/psi4-1.3.2/samples/opt13/input.dat: script text executable for B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from, ASCII text data/psi4-1.3.2/samples/opt13/test.in: script text executable for B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from, ASCII text data/psi4-1.3.2/samples/opt14/input.dat: script text executable for 6-31G(d) optimization of SF4 starting from linear bond angle, ASCII text data/psi4-1.3.2/samples/opt14/test.in: script text executable for 6-31G(d) optimization of SF4 starting from linear bond angle, ASCII text data/psi4-1.3.2/samples/opt2-fd/input.dat: script text executable for SCF DZ allene geometry optimzation, with Cartesian input, ASCII text data/psi4-1.3.2/samples/opt2-fd/test.in: script text executable for SCF DZ allene geometry optimzation, with Cartesian input, ASCII text data/psi4-1.3.2/samples/opt2/input.dat: script text executable for SCF DZ allene geometry optimization, with Cartesian input, first in c2v symmetry,, ASCII text data/psi4-1.3.2/samples/opt2/test.in: script text executable for SCF DZ allene geometry optimization, with Cartesian input, first in c2v symmetry,, ASCII text data/psi4-1.3.2/samples/opt3/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/opt3/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/opt4/input.dat: script text executable for SCF cc-pVTZ geometry optimzation, with Z-matrix input, ASCII text data/psi4-1.3.2/samples/opt4/test.in: script text executable for SCF cc-pVTZ geometry optimzation, with Z-matrix input, ASCII text data/psi4-1.3.2/samples/opt5/input.dat: script text executable for 6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes., ASCII text data/psi4-1.3.2/samples/opt5/test.in: script text executable for 6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes., ASCII text data/psi4-1.3.2/samples/opt6/input.dat: script text executable for Various constrained energy minimizations of HOOH with cc-pvdz RHF, ASCII text data/psi4-1.3.2/samples/opt6/test.in: script text executable for Various constrained energy minimizations of HOOH with cc-pvdz RHF, ASCII text data/psi4-1.3.2/samples/opt7/input.dat: script text executable for Various constrained energy minimizations of HOOH with cc-pvdz RHF., ASCII text data/psi4-1.3.2/samples/opt7/test.in: script text executable for Various constrained energy minimizations of HOOH with cc-pvdz RHF., ASCII text data/psi4-1.3.2/samples/opt8/input.dat: script text executable for Various constrained energy minimizations of HOOH with cc-pvdz RHF., ASCII text data/psi4-1.3.2/samples/opt8/test.in: script text executable for Various constrained energy minimizations of HOOH with cc-pvdz RHF., ASCII text data/psi4-1.3.2/samples/opt9/input.dat: script text executable for Various constrained energy minimizations of HOOH with cc-pvdz RHF., ASCII text data/psi4-1.3.2/samples/opt9/test.in: script text executable for Various constrained energy minimizations of HOOH with cc-pvdz RHF., ASCII text data/psi4-1.3.2/samples/options1/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/options1/test.in: script text executable for check all variety of options parsing, ASCII text data/psi4-1.3.2/samples/pcmsolver/ccsd-pte/input.dat: script text executable for coupled-cluster with PCM, ASCII text data/psi4-1.3.2/samples/pcmsolver/ccsd-pte/test.in: script text executable for coupled-cluster with PCM, ASCII text data/psi4-1.3.2/samples/pcmsolver/dft/input.dat: script text executable for pcm, ASCII text data/psi4-1.3.2/samples/pcmsolver/dft/test.in: script text executable for pcm, ASCII text data/psi4-1.3.2/samples/pcmsolver/dipole/input.dat: script text executable for dipole moment for HF and B3LYP in presence of perturbation, ASCII text data/psi4-1.3.2/samples/pcmsolver/dipole/test.in: script text executable for dipole moment for HF and B3LYP in presence of perturbation, ASCII text data/psi4-1.3.2/samples/pcmsolver/opt-fd/input.dat: script text executable for PCM-SCF STO-3G geometry optimization by finite differences, with Z-matrix input, ASCII text data/psi4-1.3.2/samples/pcmsolver/opt-fd/test.in: script text executable for PCM-SCF STO-3G geometry optimization by finite differences, with Z-matrix input, ASCII text data/psi4-1.3.2/samples/pcmsolver/scf/input.dat: script text executable for pcm, ASCII text data/psi4-1.3.2/samples/pcmsolver/scf/test.in: script text executable for pcm, ASCII text data/psi4-1.3.2/samples/props1/input.dat: script text executable for RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation., ASCII text data/psi4-1.3.2/samples/props1/test.in: script text executable for RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation., ASCII text data/psi4-1.3.2/samples/props2/input.dat: script text executable for DF-SCF cc-pVDZ of benzene-hydronium ion, scanning the dissociation coordinate with, ASCII text data/psi4-1.3.2/samples/props2/test.in: script text executable for DF-SCF cc-pVDZ of benzene-hydronium ion, scanning the dissociation coordinate with, ASCII text data/psi4-1.3.2/samples/props3/input.dat: script text executable for DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials, ASCII text data/psi4-1.3.2/samples/props3/test.in: script text executable for DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials, ASCII text data/psi4-1.3.2/samples/props4/input.dat: script text executable for Electrostatic potential and electric field evaluated on a grid around water., ASCII text data/psi4-1.3.2/samples/props4/test.in: script text executable for Electrostatic potential and electric field evaluated on a grid around water., ASCII text data/psi4-1.3.2/samples/psi4numpy/cphf/input.py: Python script, ASCII text executable data/psi4-1.3.2/samples/psi4numpy/cphf/test.py: Python script, ASCII text executable data/psi4-1.3.2/samples/psi4numpy/dfmp2/input.py: script text executable for A simple Psi 4 input script to compute MP2 from a RHF reference, ASCII text data/psi4-1.3.2/samples/psi4numpy/dfmp2/test.py: script text executable for A simple Psi 4 input script to compute MP2 from a RHF reference, ASCII text data/psi4-1.3.2/samples/psi4numpy/fci/input.py: script text executable for coded full CI vs. detci, ASCII text data/psi4-1.3.2/samples/psi4numpy/fci/test.py: script text executable for coded full CI vs. detci, ASCII text data/psi4-1.3.2/samples/psi4numpy/rhf-gradient/input.py: script text executable for rhf gradient code, ASCII text data/psi4-1.3.2/samples/psi4numpy/rhf-gradient/test.py: script text executable for rhf gradient code, ASCII text data/psi4-1.3.2/samples/psi4numpy/rhf-hessian/input.py: script text executable for RHF Hessian code, ASCII text data/psi4-1.3.2/samples/psi4numpy/rhf-hessian/test.py: script text executable for RHF Hessian code, ASCII text data/psi4-1.3.2/samples/psi4numpy/rhf/input.py: Python script, ASCII text executable data/psi4-1.3.2/samples/psi4numpy/rhf/test.py: Python script, ASCII text executable data/psi4-1.3.2/samples/psimrcc-ccsd_t-1/input.dat: script text executable for Mk-MRCCSD(T) single point. $^1A@@1$ CH2 state described using, ASCII text data/psi4-1.3.2/samples/psimrcc-ccsd_t-1/test.in: script text executable for Mk-MRCCSD(T) single point. $^1A@@1$ CH2 state described using, ASCII text data/psi4-1.3.2/samples/psimrcc-ccsd_t-2/input.dat: script text executable for Mk-MRCCSD(T) single point. $^1A@@1$ CH2 state described using, ASCII text data/psi4-1.3.2/samples/psimrcc-ccsd_t-2/test.in: script text executable for Mk-MRCCSD(T) single point. $^1A@@1$ CH2 state described using, ASCII text data/psi4-1.3.2/samples/psimrcc-ccsd_t-3/input.dat: script text executable for Mk-MRCCSD(T) single point. $^1A@@1$ CH2 state described using, ASCII text data/psi4-1.3.2/samples/psimrcc-ccsd_t-3/test.in: script text executable for Mk-MRCCSD(T) single point. $^1A@@1$ CH2 state described using, ASCII text data/psi4-1.3.2/samples/psimrcc-ccsd_t-4/input.dat: script text executable for Mk-MRCCSD(T) single point. $^1A@@1$ O$@@3$ state described using, ASCII text data/psi4-1.3.2/samples/psimrcc-ccsd_t-4/test.in: script text executable for Mk-MRCCSD(T) single point. $^1A@@1$ O$@@3$ state described using, ASCII text data/psi4-1.3.2/samples/psimrcc-fd-freq1/input.dat: script text executable for Mk-MRCCSD single point. $^3 \Sigma ^-$ O2 state described using, ASCII text data/psi4-1.3.2/samples/psimrcc-fd-freq1/test.in: script text executable for Mk-MRCCSD single point. $^3 \Sigma ^-$ O2 state described using, ASCII text data/psi4-1.3.2/samples/psimrcc-fd-freq2/input.dat: script text executable for Mk-MRCCSD frequencies. $^1A@@1$ O$@@3$ state described using, ASCII text data/psi4-1.3.2/samples/psimrcc-fd-freq2/test.in: script text executable for Mk-MRCCSD frequencies. $^1A@@1$ O$@@3$ state described using, ASCII text data/psi4-1.3.2/samples/psimrcc-pt2/input.dat: script text executable for Mk-MRPT2 single point. $^1A@@1$ F2 state described using, ASCII text data/psi4-1.3.2/samples/psimrcc-pt2/test.in: script text executable for Mk-MRPT2 single point. $^1A@@1$ F2 state described using, ASCII text data/psi4-1.3.2/samples/psimrcc-sp1/input.dat: script text executable for Mk-MRCCSD single point. $^3 \Sigma ^-$ O2 state described using, ASCII text data/psi4-1.3.2/samples/psimrcc-sp1/test.in: script text executable for Mk-MRCCSD single point. $^3 \Sigma ^-$ O2 state described using, ASCII text data/psi4-1.3.2/samples/psithon1/input.dat: script text executable for Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory, ASCII text data/psi4-1.3.2/samples/psithon1/test.in: script text executable for Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory, ASCII text data/psi4-1.3.2/samples/psithon2/input.dat: script text executable for Accesses basis sets, databases, plugins, and executables in non-install locations, ASCII text data/psi4-1.3.2/samples/psithon2/test.in: script text executable for Accesses basis sets, databases, plugins, and executables in non-install locations, ASCII text data/psi4-1.3.2/samples/pubchem1/input.dat: script text executable for Benzene vertical singlet-triplet energy difference computation, using the, ASCII text data/psi4-1.3.2/samples/pubchem1/test.in: script text executable for Benzene vertical singlet-triplet energy difference computation, using the, ASCII text data/psi4-1.3.2/samples/pubchem2/input.dat: script text executable for Superficial test of PubChem interface, ASCII text data/psi4-1.3.2/samples/pubchem2/test.in: script text executable for Superficial test of PubChem interface, ASCII text data/psi4-1.3.2/samples/python/3-index-transforms/input.py: Python script, ASCII text executable data/psi4-1.3.2/samples/python/3-index-transforms/test.py: Python script, ASCII text executable data/psi4-1.3.2/samples/python/cc54/input.py: script text executable for CCSD dipole with user-specified basis set, ASCII text data/psi4-1.3.2/samples/python/cc54/test.py: script text executable for CCSD dipole with user-specified basis set, ASCII text data/psi4-1.3.2/samples/python/cc_amps/input.py: script text executable for API access to CCSD amplitudes, ASCII text data/psi4-1.3.2/samples/python/cc_amps/test.py: script text executable for API access to CCSD amplitudes, ASCII text data/psi4-1.3.2/samples/python/curve/input.py: script text executable for PsiAPI scanning a potential energy curve, ASCII text data/psi4-1.3.2/samples/python/curve/test.py: script text executable for PsiAPI scanning a potential energy curve, ASCII text data/psi4-1.3.2/samples/python/energy/input.py: script text executable for PsiAPI energy example, ASCII text data/psi4-1.3.2/samples/python/energy/test.py: script text executable for PsiAPI energy example, ASCII text data/psi4-1.3.2/samples/python/mints13/input.py: Python script, ASCII text executable data/psi4-1.3.2/samples/python/mints13/test.py: Python script, ASCII text executable data/psi4-1.3.2/samples/python/mints2/input.py: script text executable for A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms, ASCII text data/psi4-1.3.2/samples/python/mints2/test.py: script text executable for A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms, ASCII text data/psi4-1.3.2/samples/python/mints9/input.py: Python script, ASCII text executable data/psi4-1.3.2/samples/python/mints9/test.py: Python script, ASCII text executable data/psi4-1.3.2/samples/python/pubchem/input.py: script text executable for PsiAPI pubchem access, ASCII text data/psi4-1.3.2/samples/python/pubchem/test.py: script text executable for PsiAPI pubchem access, ASCII text data/psi4-1.3.2/samples/pywrap-alias/input.dat: script text executable for Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working, ASCII text data/psi4-1.3.2/samples/pywrap-alias/test.in: script text executable for Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working, ASCII text data/psi4-1.3.2/samples/pywrap-align-chiral/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/pywrap-align-chiral/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/pywrap-align/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/pywrap-align/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/pywrap-all/input.dat: script text executable for Intercalls among python wrappers- database, cbs, optimize, energy, etc., ASCII text data/psi4-1.3.2/samples/pywrap-all/test.in: script text executable for Intercalls among python wrappers- database, cbs, optimize, energy, etc., ASCII text data/psi4-1.3.2/samples/pywrap-basis/input.dat: script text executable for SAPT calculation on bimolecular complex where monomers are unspecified, ASCII text data/psi4-1.3.2/samples/pywrap-basis/test.in: script text executable for SAPT calculation on bimolecular complex where monomers are unspecified, ASCII text data/psi4-1.3.2/samples/pywrap-bfs/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/pywrap-bfs/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/pywrap-cbs1/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/pywrap-cbs1/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/pywrap-checkrun-convcrit/input.dat: script text executable for Advanced python example sets different sets of scf/post-scf conv crit, ASCII text data/psi4-1.3.2/samples/pywrap-checkrun-convcrit/test.in: script text executable for Advanced python example sets different sets of scf/post-scf conv crit, ASCII text data/psi4-1.3.2/samples/pywrap-checkrun-rhf/input.dat: script text executable for This checks that all energy methods can run with, ASCII text data/psi4-1.3.2/samples/pywrap-checkrun-rhf/test.in: script text executable for This checks that all energy methods can run with, ASCII text data/psi4-1.3.2/samples/pywrap-checkrun-rohf/input.dat: script text executable for This checks that all energy methods can run with, ASCII text data/psi4-1.3.2/samples/pywrap-checkrun-rohf/test.in: script text executable for This checks that all energy methods can run with, ASCII text data/psi4-1.3.2/samples/pywrap-checkrun-uhf/input.dat: script text executable for This checks that all energy methods can run with, ASCII text data/psi4-1.3.2/samples/pywrap-checkrun-uhf/test.in: script text executable for This checks that all energy methods can run with, ASCII text data/psi4-1.3.2/samples/pywrap-db1/input.dat: script text executable for Database calculation, so no molecule section in input file. Portions of the full, ASCII text data/psi4-1.3.2/samples/pywrap-db1/test.in: script text executable for Database calculation, so no molecule section in input file. Portions of the full, ASCII text data/psi4-1.3.2/samples/pywrap-db2/input.dat: script text executable for Database calculation, run in sow/reap mode., ASCII text data/psi4-1.3.2/samples/pywrap-db2/test.in: script text executable for Database calculation, run in sow/reap mode., ASCII text data/psi4-1.3.2/samples/pywrap-db3/input.dat: script text executable for Test that Python Molecule class processes geometry like psi4 Molecule class., ASCII text data/psi4-1.3.2/samples/pywrap-db3/test.in: script text executable for Test that Python Molecule class processes geometry like psi4 Molecule class., ASCII text data/psi4-1.3.2/samples/pywrap-freq-e-sowreap/input.dat: script text executable for Finite difference of energies frequency, run in sow/reap mode., ASCII text data/psi4-1.3.2/samples/pywrap-freq-e-sowreap/test.in: script text executable for Finite difference of energies frequency, run in sow/reap mode., ASCII text data/psi4-1.3.2/samples/pywrap-freq-g-sowreap/input.dat: script text executable for Finite difference of gradients frequency, run in sow/reap mode., ASCII text data/psi4-1.3.2/samples/pywrap-freq-g-sowreap/test.in: script text executable for Finite difference of gradients frequency, run in sow/reap mode., ASCII text data/psi4-1.3.2/samples/pywrap-molecule/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/pywrap-molecule/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/pywrap-opt-sowreap/input.dat: script text executable for Finite difference optimization, run in sow/reap mode., ASCII text data/psi4-1.3.2/samples/pywrap-opt-sowreap/test.in: script text executable for Finite difference optimization, run in sow/reap mode., ASCII text data/psi4-1.3.2/samples/rasci-c2-active/input.dat: script text executable for 6-31G* C2 Test RASCI Energy Point, testing two different ways of, ASCII text data/psi4-1.3.2/samples/rasci-c2-active/test.in: script text executable for 6-31G* C2 Test RASCI Energy Point, testing two different ways of, ASCII text data/psi4-1.3.2/samples/rasci-h2o/input.dat: script text executable for RASCI/6-31G** H2O Energy Point, ASCII text data/psi4-1.3.2/samples/rasci-h2o/test.in: script text executable for RASCI/6-31G** H2O Energy Point, ASCII text data/psi4-1.3.2/samples/rasci-ne/input.dat: script text executable for Ne atom RASCI/cc-pVQZ , ASCII text data/psi4-1.3.2/samples/rasci-ne/test.in: script text executable for Ne atom RASCI/cc-pVQZ , ASCII text data/psi4-1.3.2/samples/rasscf-sp/input.dat: script text executable for 6-31G** H2O Test RASSCF Energy Point, ASCII text data/psi4-1.3.2/samples/rasscf-sp/test.in: script text executable for 6-31G** H2O Test RASSCF Energy Point, ASCII text data/psi4-1.3.2/samples/sad1/input.dat: script text executable for Test of the superposition of atomic densities (SAD) guess, using a highly distorted water, ASCII text data/psi4-1.3.2/samples/sad1/test.in: script text executable for Test of the superposition of atomic densities (SAD) guess, using a highly distorted water, ASCII text data/psi4-1.3.2/samples/sapt-compare/input.dat: script text executable for SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF, ASCII text data/psi4-1.3.2/samples/sapt-compare/test.in: script text executable for SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF, ASCII text data/psi4-1.3.2/samples/sapt-dft-api/input.dat: script text executable for SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms., ASCII text data/psi4-1.3.2/samples/sapt-dft-api/test.in: script text executable for SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms., ASCII text data/psi4-1.3.2/samples/sapt-dft-lrc/input.dat: script text executable for SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms., ASCII text data/psi4-1.3.2/samples/sapt-dft-lrc/test.in: script text executable for SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms., ASCII text data/psi4-1.3.2/samples/sapt-dft1/input.dat: script text executable for SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms., ASCII text data/psi4-1.3.2/samples/sapt-dft1/test.in: script text executable for SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms., ASCII text data/psi4-1.3.2/samples/sapt-dft2/input.dat: script text executable for SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy., ASCII text data/psi4-1.3.2/samples/sapt-dft2/test.in: script text executable for SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy., ASCII text data/psi4-1.3.2/samples/sapt-ecp/input.dat: script text executable for sapt0 of charged system in ECP basis set, ASCII text data/psi4-1.3.2/samples/sapt-ecp/test.in: script text executable for sapt0 of charged system in ECP basis set, ASCII text data/psi4-1.3.2/samples/sapt-exch-ind-inf/input.dat: script text executable for SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms., ASCII text data/psi4-1.3.2/samples/sapt-exch-ind-inf/test.in: script text executable for SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms., ASCII text data/psi4-1.3.2/samples/sapt-sf1/input.dat: script text executable for Tests the Psi4 SF-SAPT code, ASCII text data/psi4-1.3.2/samples/sapt-sf1/test.in: script text executable for Tests the Psi4 SF-SAPT code, ASCII text data/psi4-1.3.2/samples/sapt1/input.dat: script text executable for SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF, ASCII text data/psi4-1.3.2/samples/sapt1/test.in: script text executable for SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF, ASCII text data/psi4-1.3.2/samples/sapt2/input.dat: script text executable for SAPT0 aug-cc-pVDZ computation of the benzene-methane interaction energy,, ASCII text data/psi4-1.3.2/samples/sapt2/test.in: script text executable for SAPT0 aug-cc-pVDZ computation of the benzene-methane interaction energy,, ASCII text data/psi4-1.3.2/samples/sapt3/input.dat: script text executable for SAPT2+3(CCD) aug-cc-pVDZ+midbond computation of the water dimer interaction energy, , ASCII text data/psi4-1.3.2/samples/sapt3/test.in: script text executable for SAPT2+3(CCD) aug-cc-pVDZ+midbond computation of the water dimer interaction energy, , ASCII text data/psi4-1.3.2/samples/sapt4/input.dat: script text executable for SAPT2+(3) aug-cc-pVDZ computation of the formamide dimer interaction, ASCII text data/psi4-1.3.2/samples/sapt4/test.in: script text executable for SAPT2+(3) aug-cc-pVDZ computation of the formamide dimer interaction, ASCII text data/psi4-1.3.2/samples/sapt5/input.dat: script text executable for SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water, ASCII text data/psi4-1.3.2/samples/sapt5/test.in: script text executable for SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water, ASCII text data/psi4-1.3.2/samples/sapt6/input.dat: script text executable for checks that all SAPT physical components (elst, exch, indc, disp) and, ASCII text data/psi4-1.3.2/samples/sapt6/test.in: script text executable for checks that all SAPT physical components (elst, exch, indc, disp) and, ASCII text data/psi4-1.3.2/samples/sapt7/input.dat: script text executable for SAPT0 open-shell computation of H2O-HO2 interaction energy, ASCII text data/psi4-1.3.2/samples/sapt7/test.in: script text executable for SAPT0 open-shell computation of H2O-HO2 interaction energy, ASCII text data/psi4-1.3.2/samples/sapt8/input.dat: script text executable for SAPT0(ROHF) open-shell computation of CN - Ne interaction energy, ASCII text data/psi4-1.3.2/samples/sapt8/test.in: script text executable for SAPT0(ROHF) open-shell computation of CN - Ne interaction energy, ASCII text data/psi4-1.3.2/samples/scf-bs/input.dat: script text executable for UHF and broken-symmetry UHF energy for molecular hydrogen., ASCII text data/psi4-1.3.2/samples/scf-bs/test.in: script text executable for UHF and broken-symmetry UHF energy for molecular hydrogen., ASCII text data/psi4-1.3.2/samples/scf-bz2/input.dat: script text executable for Benzene Dimer Out-of-Core HF/cc-pVDZ, ASCII text data/psi4-1.3.2/samples/scf-bz2/test.in: script text executable for Benzene Dimer Out-of-Core HF/cc-pVDZ, ASCII text data/psi4-1.3.2/samples/scf-coverage/input.dat: script text executable for Lithium test for coverage , ASCII text data/psi4-1.3.2/samples/scf-coverage/test.in: script text executable for Lithium test for coverage , ASCII text data/psi4-1.3.2/samples/scf-dipder/input.dat: script text executable for Test SCF dipole derivatives against old Psi3 reference values, ASCII text data/psi4-1.3.2/samples/scf-dipder/test.in: script text executable for Test SCF dipole derivatives against old Psi3 reference values, ASCII text data/psi4-1.3.2/samples/scf-ecp/input.dat: script text executable for Water-Argon complex with ECP present; check of energies and forces., ASCII text data/psi4-1.3.2/samples/scf-ecp/test.in: script text executable for Water-Argon complex with ECP present; check of energies and forces., ASCII text data/psi4-1.3.2/samples/scf-freq1/input.dat: script text executable for Analytic vs. finite difference DF-SCF frequency test for water., ASCII text data/psi4-1.3.2/samples/scf-freq1/test.in: script text executable for Analytic vs. finite difference DF-SCF frequency test for water., ASCII text data/psi4-1.3.2/samples/scf-guess-read1/input.dat: script text executable for Sample UHF/cc-pVDZ H2O computation on a doublet cation, using , ASCII text data/psi4-1.3.2/samples/scf-guess-read1/test.in: script text executable for Sample UHF/cc-pVDZ H2O computation on a doublet cation, using , ASCII text data/psi4-1.3.2/samples/scf-guess-read2/input.dat: script text executable for Test if the the guess read in the same basis converges. , ASCII text data/psi4-1.3.2/samples/scf-guess-read2/test.in: script text executable for Test if the the guess read in the same basis converges. , ASCII text data/psi4-1.3.2/samples/scf-guess/input.dat: script text executable for Test initial SCF guesses on FH and FH+ in cc-pVTZ basis, ASCII text data/psi4-1.3.2/samples/scf-guess/test.in: script text executable for Test initial SCF guesses on FH and FH+ in cc-pVTZ basis, ASCII text data/psi4-1.3.2/samples/scf-hess1/input.dat: script text executable for RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values., ASCII text data/psi4-1.3.2/samples/scf-hess1/test.in: script text executable for RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values., ASCII text data/psi4-1.3.2/samples/scf-occ/input.dat: script text executable for force occupations in scf, ASCII text data/psi4-1.3.2/samples/scf-occ/test.in: script text executable for force occupations in scf, ASCII text data/psi4-1.3.2/samples/scf-property/input.dat: script text executable for UFH and B3LYP cc-pVQZ properties for the CH2 molecule., ASCII text data/psi4-1.3.2/samples/scf-property/test.in: script text executable for UFH and B3LYP cc-pVQZ properties for the CH2 molecule., ASCII text data/psi4-1.3.2/samples/scf-response1/input.dat: script text executable for Compute the dipole, quadrupole, and traceless quadrupoles for water., ASCII text data/psi4-1.3.2/samples/scf-response1/test.in: script text executable for Compute the dipole, quadrupole, and traceless quadrupoles for water., ASCII text data/psi4-1.3.2/samples/scf-upcast-custom-basis/input.dat: script text executable for test scf castup with custom basis sets, ASCII text data/psi4-1.3.2/samples/scf-upcast-custom-basis/test.in: script text executable for test scf castup with custom basis sets, ASCII text data/psi4-1.3.2/samples/scf1/input.dat: script text executable for RHF cc-pVQZ energy for the BH molecule, with Cartesian input., ASCII text data/psi4-1.3.2/samples/scf1/test.in: script text executable for RHF cc-pVQZ energy for the BH molecule, with Cartesian input., ASCII text data/psi4-1.3.2/samples/scf11-freq-from-energies/input.dat: script text executable for Test frequencies by finite differences of energies for planar C4NH4 TS, ASCII text data/psi4-1.3.2/samples/scf11-freq-from-energies/test.in: script text executable for Test frequencies by finite differences of energies for planar C4NH4 TS, ASCII text data/psi4-1.3.2/samples/scf2/input.dat: Python script, ASCII text executable data/psi4-1.3.2/samples/scf2/test.in: Python script, ASCII text executable data/psi4-1.3.2/samples/scf3/input.dat: script text executable for File retention, docc, socc, and bond distances specified explicitly., ASCII text data/psi4-1.3.2/samples/scf3/test.in: script text executable for File retention, docc, socc, and bond distances specified explicitly., ASCII text data/psi4-1.3.2/samples/scf4/input.dat: script text executable for RHF cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates, ASCII text data/psi4-1.3.2/samples/scf4/test.in: script text executable for RHF cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates, ASCII text data/psi4-1.3.2/samples/scf5/input.dat: script text executable for Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set., ASCII text data/psi4-1.3.2/samples/scf5/test.in: script text executable for Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set., ASCII text data/psi4-1.3.2/samples/scf6/input.dat: script text executable for Tests RHF/ROHF/UHF SCF gradients, ASCII text data/psi4-1.3.2/samples/scf6/test.in: script text executable for Tests RHF/ROHF/UHF SCF gradients, ASCII text data/psi4-1.3.2/samples/scf7/input.dat: script text executable for Tests SCF gradient in the presence of a dipole field, ASCII text data/psi4-1.3.2/samples/scf7/test.in: script text executable for Tests SCF gradient in the presence of a dipole field, ASCII text data/psi4-1.3.2/samples/serial-wfn/input.dat: script text executable for A simple hf/cc-pvdz water calculation. The resulting wavefunction is written to a file, and then a new wavefunction is generate, ASCII text data/psi4-1.3.2/samples/serial-wfn/test.in: script text executable for A simple hf/cc-pvdz water calculation. The resulting wavefunction is written to a file, and then a new wavefunction is generate, ASCII text data/psi4-1.3.2/samples/simint/mp2-module/input.dat: script text executable for OMP2 cc-pVDZ energy for the H2O molecule and using SIMINT integrals., ASCII text data/psi4-1.3.2/samples/simint/mp2-module/test.in: script text executable for OMP2 cc-pVDZ energy for the H2O molecule and using SIMINT integrals., ASCII text data/psi4-1.3.2/samples/simint/scf5/input.dat: script text executable for Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set and using , ASCII text data/psi4-1.3.2/samples/simint/scf5/test.in: script text executable for Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set and using , ASCII text data/psi4-1.3.2/samples/snsmp2/cc-cc/input.dat: script text executable for sns-mp2 on ethane dimer, ASCII text data/psi4-1.3.2/samples/snsmp2/cc-cc/test.in: script text executable for sns-mp2 on ethane dimer, ASCII text data/psi4-1.3.2/samples/snsmp2/cf-o/input.dat: script text executable for snsmp2 on fluoromethane-water, ASCII text data/psi4-1.3.2/samples/snsmp2/cf-o/test.in: script text executable for snsmp2 on fluoromethane-water, ASCII text data/psi4-1.3.2/samples/snsmp2/he-he/input.dat: script text executable for sns-mp2 on helium dimer, ASCII text data/psi4-1.3.2/samples/snsmp2/he-he/test.in: script text executable for sns-mp2 on helium dimer, ASCII text data/psi4-1.3.2/samples/soscf-dft/input.dat: script text executable for Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices, ASCII text data/psi4-1.3.2/samples/soscf-dft/test.in: script text executable for Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices, ASCII text data/psi4-1.3.2/samples/soscf-large/input.dat: script text executable for Second-order SCF convergnece: Benzene, ASCII text data/psi4-1.3.2/samples/soscf-large/test.in: script text executable for Second-order SCF convergnece: Benzene, ASCII text data/psi4-1.3.2/samples/soscf-ref/input.dat: script text executable for Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices, ASCII text data/psi4-1.3.2/samples/soscf-ref/test.in: script text executable for Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices, ASCII text data/psi4-1.3.2/samples/stability1/input.dat: script text executable for UHF->UHF stability analysis test for BH with cc-pVDZ, ASCII text data/psi4-1.3.2/samples/stability1/test.in: script text executable for UHF->UHF stability analysis test for BH with cc-pVDZ, ASCII text data/psi4-1.3.2/samples/stability2/input.dat: script text executable for ROHF stability analysis check for CN with cc-pVDZ., ASCII text data/psi4-1.3.2/samples/stability2/test.in: script text executable for ROHF stability analysis check for CN with cc-pVDZ., ASCII text data/psi4-1.3.2/samples/tu1-h2o-energy/input.dat: ASCII text data/psi4-1.3.2/samples/tu1-h2o-energy/test.in: ASCII text data/psi4-1.3.2/samples/tu2-ch2-energy/input.dat: script text executable for Sample UHF/6-31G** CH2 computation, ASCII text data/psi4-1.3.2/samples/tu2-ch2-energy/test.in: script text executable for Sample UHF/6-31G** CH2 computation, ASCII text data/psi4-1.3.2/samples/tu3-h2o-opt/input.dat: script text executable for Optimize H2O HF/cc-pVDZ, ASCII text data/psi4-1.3.2/samples/tu3-h2o-opt/test.in: script text executable for Optimize H2O HF/cc-pVDZ, ASCII text data/psi4-1.3.2/samples/tu4-h2o-freq/input.dat: script text executable for Optimization followed by frequencies H2O HF/cc-pVDZ, ASCII text data/psi4-1.3.2/samples/tu4-h2o-freq/test.in: script text executable for Optimization followed by frequencies H2O HF/cc-pVDZ, ASCII text data/psi4-1.3.2/samples/tu5-sapt/input.dat: script text executable for Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene),, ASCII text data/psi4-1.3.2/samples/tu5-sapt/test.in: script text executable for Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene),, ASCII text data/psi4-1.3.2/samples/tu6-cp-ne2/input.dat: script text executable for Example potential energy surface scan and CP-correction for Ne2, ASCII text data/psi4-1.3.2/samples/tu6-cp-ne2/test.in: script text executable for Example potential energy surface scan and CP-correction for Ne2, ASCII text data/psi4-1.3.2/samples/v2rdm_casscf/v2rdm1/input.dat: script text executable for cc-pvdz N2 (6,6) active space Test DQG, ASCII text data/psi4-1.3.2/samples/v2rdm_casscf/v2rdm1/test.in: script text executable for cc-pvdz N2 (6,6) active space Test DQG, ASCII text data/psi4-1.3.2/samples/v2rdm_casscf/v2rdm2/input.dat: script text executable for cc-pvdz N2 (6,6) active space Test DQG, ASCII text data/psi4-1.3.2/samples/v2rdm_casscf/v2rdm2/test.in: script text executable for cc-pvdz N2 (6,6) active space Test DQG, ASCII text data/psi4-1.3.2/samples/v2rdm_casscf/v2rdm3/input.dat: script text executable for H3 / cc-pvdz / D+D3 vs full CI, scf_type = PK, ASCII text data/psi4-1.3.2/samples/v2rdm_casscf/v2rdm3/test.in: script text executable for H3 / cc-pvdz / D+D3 vs full CI, scf_type = PK, ASCII text data/psi4-1.3.2/samples/v2rdm_casscf/v2rdm4/input.dat: script text executable for v2rdm_casscf 1,4-phenylenedinitrene/(10,10)/cc-pVDZ, ASCII text data/psi4-1.3.2/samples/v2rdm_casscf/v2rdm4/test.in: script text executable for v2rdm_casscf 1,4-phenylenedinitrene/(10,10)/cc-pVDZ, ASCII text data/psi4-1.3.2/samples/v2rdm_casscf/v2rdm5/input.dat: script text executable for cc-pvdz N2 (6,6) active space Test DQG, ASCII text data/psi4-1.3.2/samples/v2rdm_casscf/v2rdm5/test.in: script text executable for cc-pvdz N2 (6,6) active space Test DQG, ASCII text data/psi4-1.3.2/samples/v2rdm_casscf/v2rdm6/input.dat: script text executable for cc-pvdz N2 (6,6) active space Test DQG, ASCII text data/psi4-1.3.2/samples/v2rdm_casscf/v2rdm6/test.in: script text executable for cc-pvdz N2 (6,6) active space Test DQG, ASCII text data/psi4-1.3.2/samples/v2rdm_casscf/v2rdm7/input.dat: script text executable for STO-3g benzene (6,6) guess orbital rotation test DQG, ASCII text data/psi4-1.3.2/samples/v2rdm_casscf/v2rdm7/test.in: script text executable for STO-3g benzene (6,6) guess orbital rotation test DQG, ASCII text data/psi4-1.3.2/samples/x2c1/input.dat: script text executable for Test of SFX2C-1e on water uncontracted cc-pVDZ-DK, ASCII text data/psi4-1.3.2/samples/x2c1/test.in: script text executable for Test of SFX2C-1e on water uncontracted cc-pVDZ-DK, ASCII text data/psi4-1.3.2/samples/x2c2/input.dat: script text executable for Test of SFX2C-1e on Water cc-pVDZ-DK. In this test the Dirac, ASCII text data/psi4-1.3.2/samples/x2c2/test.in: script text executable for Test of SFX2C-1e on Water cc-pVDZ-DK. In this test the Dirac, ASCII text data/psi4-1.3.2/samples/x2c3/input.dat: script text executable for Test of SFX2C-1e on Water uncontracted cc-pVDZ, ASCII text data/psi4-1.3.2/samples/x2c3/test.in: script text executable for Test of SFX2C-1e on Water uncontracted cc-pVDZ, ASCII text data/psi4-1.3.2/samples/zaptn-nh2/input.dat: script text executable for ZAPT(n)/6-31G NH2 Energy Point, with n=2-25, ASCII text data/psi4-1.3.2/samples/zaptn-nh2/test.in: script text executable for ZAPT(n)/6-31G NH2 Energy Point, with n=2-25, ASCII text data/psi4-1.3.2/tests/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/adc1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/adc1/input.dat: script text executable for ADC/6-31G** on H2O, ASCII text data/psi4-1.3.2/tests/adc1/output.ref: UTF-8 Unicode text data/psi4-1.3.2/tests/adc2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/adc2/input.dat: script text executable for ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other, ASCII text data/psi4-1.3.2/tests/adc2/output.ref: UTF-8 Unicode text data/psi4-1.3.2/tests/ao-casscf-sp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/ao-casscf-sp/input.dat: script text executable for CASSCF/6-31G** energy point, ASCII text data/psi4-1.3.2/tests/ao-casscf-sp/output.ref: ASCII text data/psi4-1.3.2/tests/ao-dfcasscf-sp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/ao-dfcasscf-sp/input.dat: script text executable for CASSCF/6-31G** energy point, ASCII text data/psi4-1.3.2/tests/ao-dfcasscf-sp/output.ref: ASCII text data/psi4-1.3.2/tests/basis-ecp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/basis-ecp/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/basis-ecp/output.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/casscf-fzc-sp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/casscf-fzc-sp/input.dat: script text executable for CASSCF/6-31G** energy point, ASCII text data/psi4-1.3.2/tests/casscf-fzc-sp/output.ref: ASCII text data/psi4-1.3.2/tests/casscf-sa-sp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/casscf-sa-sp/input.dat: script text executable for Example of state-averaged CASSCF for the C2 molecule, ASCII text data/psi4-1.3.2/tests/casscf-sa-sp/output.ref: ASCII text data/psi4-1.3.2/tests/casscf-semi/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/casscf-semi/input.dat: script text executable for CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization., ASCII text data/psi4-1.3.2/tests/casscf-semi/output.ref: ASCII text data/psi4-1.3.2/tests/casscf-sp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/casscf-sp/input.dat: script text executable for CASSCF/6-31G** energy point, ASCII text data/psi4-1.3.2/tests/casscf-sp/output.ref: ASCII text data/psi4-1.3.2/tests/castup1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/castup1/input.dat: script text executable for Test of SAD/Cast-up (mainly not dying due to file weirdness), ASCII text data/psi4-1.3.2/tests/castup1/output.ref: ASCII text data/psi4-1.3.2/tests/castup2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/castup2/input.dat: script text executable for SCF with various combinations of pk/density-fitting, castup/no-castup,, ASCII text, with very long lines data/psi4-1.3.2/tests/castup2/output.ref: ASCII text, with very long lines data/psi4-1.3.2/tests/castup3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/castup3/input.dat: script text executable for SCF with various combinations of pk/density-fitting, castup/no-castup,, ASCII text, with very long lines data/psi4-1.3.2/tests/castup3/output.ref: ASCII text, with very long lines data/psi4-1.3.2/tests/cbs-delta-energy/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cbs-delta-energy/input.dat: script text executable for Extrapolated energies with delta correction, ASCII text data/psi4-1.3.2/tests/cbs-delta-energy/output.ref: ASCII text data/psi4-1.3.2/tests/cbs-parser/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cbs-parser/input.dat: script text executable for mtd/basis syntax examples, ASCII text data/psi4-1.3.2/tests/cbs-parser/output.ref: ASCII text data/psi4-1.3.2/tests/cbs-xtpl-alpha/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cbs-xtpl-alpha/input.dat: script text executable for Extrapolated water energies, ASCII text data/psi4-1.3.2/tests/cbs-xtpl-dict/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cbs-xtpl-dict/input.dat: script text executable for Extrapolated water energies, ASCII text data/psi4-1.3.2/tests/cbs-xtpl-dict/output.ref: ASCII text data/psi4-1.3.2/tests/cbs-xtpl-energy/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cbs-xtpl-energy/input.dat: script text executable for Extrapolated water energies, ASCII text data/psi4-1.3.2/tests/cbs-xtpl-energy/output.ref: ASCII text data/psi4-1.3.2/tests/cbs-xtpl-freq/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cbs-xtpl-freq/input.dat: script text executable for Various gradients for a strained helium dimer and water molecule, ASCII text data/psi4-1.3.2/tests/cbs-xtpl-freq/output.ref: ASCII text data/psi4-1.3.2/tests/cbs-xtpl-func/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cbs-xtpl-func/input.dat: script text executable for optimization with method defined via cbs, ASCII text data/psi4-1.3.2/tests/cbs-xtpl-func/output.ref: ASCII text data/psi4-1.3.2/tests/cbs-xtpl-gradient/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cbs-xtpl-gradient/NULL: empty data/psi4-1.3.2/tests/cbs-xtpl-gradient/input.dat: script text executable for Various gradients for a strained helium dimer and water molecule, ASCII text data/psi4-1.3.2/tests/cbs-xtpl-gradient/output.ref: ASCII text data/psi4-1.3.2/tests/cbs-xtpl-nbody/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cbs-xtpl-nbody/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/cbs-xtpl-nbody/output.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/cbs-xtpl-opt/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cbs-xtpl-opt/input.dat: script text executable for Various extrapolated optimization methods for the H2 molecule, ASCII text data/psi4-1.3.2/tests/cbs-xtpl-opt/output.ref: ASCII text data/psi4-1.3.2/tests/cbs-xtpl-wrapper/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cbs-xtpl-wrapper/input.dat: script text executable for RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input., ASCII text data/psi4-1.3.2/tests/cbs-xtpl-wrapper/output.ref: ASCII text data/psi4-1.3.2/tests/cc-module/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc-module/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/cc-module/output.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/cc1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc1/input.dat: script text executable for RHF-CCSD 6-31G** all-electron optimization of the H2O molecule, ASCII text data/psi4-1.3.2/tests/cc1/output.ref: ASCII text data/psi4-1.3.2/tests/cc10/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc10/input.dat: script text executable for ROHF-CCSD cc-pVDZ energy for the $^2\Sigma^+$ state of the CN radical, ASCII text data/psi4-1.3.2/tests/cc10/output.ref: ASCII text data/psi4-1.3.2/tests/cc11/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc11/input.dat: script text executable for Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm, ASCII text data/psi4-1.3.2/tests/cc11/output.ref: ASCII text data/psi4-1.3.2/tests/cc12/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc12/input.dat: script text executable for Single point energies of multiple excited states with EOM-CCSD, ASCII text data/psi4-1.3.2/tests/cc12/output.ref: ASCII text data/psi4-1.3.2/tests/cc13/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc13/input.dat: script text executable for UHF-CCSD/cc-pVDZ $^{3}B@@1$ CH2 geometry optimization via analytic gradients, ASCII text data/psi4-1.3.2/tests/cc13/output.ref: ASCII text data/psi4-1.3.2/tests/cc13a/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc13a/input.dat: script text executable for UHF-CCSD(T)/cc-pVDZ $^{3}B@@1$ CH2 geometry optimization via analytic gradients, ASCII text data/psi4-1.3.2/tests/cc13a/output.ref: ASCII text data/psi4-1.3.2/tests/cc13b/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc13b/input.dat: script text executable for Tests RHF CCSD(T)gradients, ASCII text data/psi4-1.3.2/tests/cc13b/output.ref: ASCII text data/psi4-1.3.2/tests/cc13c/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc13c/input.dat: script text executable for Tests RHF CCSD(T)gradients, ASCII text data/psi4-1.3.2/tests/cc13c/output.ref: ASCII text data/psi4-1.3.2/tests/cc13d/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc13d/input.dat: script text executable for Tests analytic CC2 gradients, ASCII text data/psi4-1.3.2/tests/cc13d/output.ref: ASCII text data/psi4-1.3.2/tests/cc14/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc14/input.dat: script text executable for ROHF-CCSD/cc-pVDZ $^{3}B@@1$ CH2 geometry optimization via analytic gradients, ASCII text data/psi4-1.3.2/tests/cc14/output.ref: ASCII text data/psi4-1.3.2/tests/cc15/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc15/input.dat: script text executable for RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis $\langle ab|cd \rangle$), ASCII text data/psi4-1.3.2/tests/cc15/output.ref: ASCII text data/psi4-1.3.2/tests/cc16/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc16/input.dat: script text executable for ROHF and UHF-B-CCD(T)/cc-pVDZ $^{3}B@@1$ CH2 single-point energy (fzc, MO-basis $\langle ab|cd \rangle$ ), ASCII text data/psi4-1.3.2/tests/cc16/output.ref: ASCII text data/psi4-1.3.2/tests/cc17/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc17/input.dat: script text executable for Single point energies of multiple excited states with EOM-CCSD, ASCII text data/psi4-1.3.2/tests/cc17/output.ref: ASCII text data/psi4-1.3.2/tests/cc18/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc18/input.dat: script text executable for RHF-CCSD-LR/cc-pVDZ static polarizability of HOF, ASCII text data/psi4-1.3.2/tests/cc18/output.ref: ASCII text data/psi4-1.3.2/tests/cc19/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc19/input.dat: script text executable for CCSD/cc-pVDZ dipole polarizability at two frequencies, ASCII text data/psi4-1.3.2/tests/cc19/output.ref: ASCII text data/psi4-1.3.2/tests/cc2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc2/input.dat: script text executable for 6-31G** H2O CCSD optimization by energies, with Z-Matrix input, ASCII text data/psi4-1.3.2/tests/cc2/output.ref: ASCII text data/psi4-1.3.2/tests/cc21/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc21/input.dat: script text executable for ROHF-EOM-CCSD/DZ analytic gradient lowest $^{2}A@@1$ excited state of H2O+ (B1 excitation), ASCII text data/psi4-1.3.2/tests/cc21/output.ref: ASCII text data/psi4-1.3.2/tests/cc22/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc22/input.dat: script text executable for ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in $^{3}B@@1$ CH2., ASCII text data/psi4-1.3.2/tests/cc22/output.ref: ASCII text data/psi4-1.3.2/tests/cc23/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc23/input.dat: script text executable for ROHF-EOM-CCSD/DZ analytic gradient lowest $^{2}B@@1$ state of H2O+ (A1 excitation), ASCII text data/psi4-1.3.2/tests/cc23/output.ref: ASCII text data/psi4-1.3.2/tests/cc24/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc24/input.dat: script text executable for Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD, ASCII text data/psi4-1.3.2/tests/cc24/output.ref: ASCII text data/psi4-1.3.2/tests/cc25/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc25/input.dat: script text executable for Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD, ASCII text data/psi4-1.3.2/tests/cc25/output.ref: ASCII text data/psi4-1.3.2/tests/cc26/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc26/input.dat: script text executable for Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD, ASCII text data/psi4-1.3.2/tests/cc26/output.ref: ASCII text data/psi4-1.3.2/tests/cc27/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc27/input.dat: script text executable for Single point gradient of 1-1B2 state of H2O with EOM-CCSD, ASCII text data/psi4-1.3.2/tests/cc27/output.ref: ASCII text data/psi4-1.3.2/tests/cc28/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc28/input.dat: script text executable for CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2, ASCII text data/psi4-1.3.2/tests/cc28/output.ref: ASCII text data/psi4-1.3.2/tests/cc29/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc29/input.dat: script text executable for CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2, ASCII text data/psi4-1.3.2/tests/cc29/output.ref: ASCII text data/psi4-1.3.2/tests/cc3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc3/input.dat: script text executable for cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency, ASCII text data/psi4-1.3.2/tests/cc3/output.ref: ASCII text data/psi4-1.3.2/tests/cc30/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc30/input.dat: script text executable for CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane, ASCII text data/psi4-1.3.2/tests/cc30/output.ref: ASCII text data/psi4-1.3.2/tests/cc31/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc31/input.dat: script text executable for CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane, ASCII text data/psi4-1.3.2/tests/cc31/output.ref: ASCII text data/psi4-1.3.2/tests/cc32/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc32/input.dat: script text executable for CC3/cc-pVDZ H2O $R@@e$ geom from Olsen et al., JCP 104, 8007 (1996), ASCII text data/psi4-1.3.2/tests/cc32/output.ref: ASCII text data/psi4-1.3.2/tests/cc33/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc33/input.dat: script text executable for CC3(UHF)/cc-pVDZ H2O $R@@e$ geom from Olsen et al., JCP 104, 8007 (1996), ASCII text data/psi4-1.3.2/tests/cc33/output.ref: ASCII text data/psi4-1.3.2/tests/cc34/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc34/input.dat: script text executable for RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions., ASCII text data/psi4-1.3.2/tests/cc34/output.ref: ASCII text data/psi4-1.3.2/tests/cc35/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc35/input.dat: script text executable for CC3(ROHF)/cc-pVDZ H2O $R@@e$ geom from Olsen et al., JCP 104, 8007 (1996), ASCII text data/psi4-1.3.2/tests/cc35/output.ref: ASCII text data/psi4-1.3.2/tests/cc36/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc36/input.dat: script text executable for CC2(RHF)/cc-pVDZ energy of H2O., ASCII text data/psi4-1.3.2/tests/cc36/output.ref: ASCII text data/psi4-1.3.2/tests/cc37/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc37/input.dat: script text executable for CC2(UHF)/cc-pVDZ energy of H2O+., ASCII text data/psi4-1.3.2/tests/cc37/output.ref: ASCII text data/psi4-1.3.2/tests/cc38/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc38/input.dat: script text executable for RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule., ASCII text data/psi4-1.3.2/tests/cc38/output.ref: ASCII text data/psi4-1.3.2/tests/cc39/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc39/input.dat: script text executable for RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule., ASCII text data/psi4-1.3.2/tests/cc39/output.ref: ASCII text data/psi4-1.3.2/tests/cc4/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc4/input.dat: script text executable for RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input., ASCII text data/psi4-1.3.2/tests/cc4/output.ref: ASCII text data/psi4-1.3.2/tests/cc40/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc40/input.dat: script text executable for RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega =, ASCII text data/psi4-1.3.2/tests/cc40/output.ref: ASCII text data/psi4-1.3.2/tests/cc41/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc41/input.dat: script text executable for RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega =, ASCII text data/psi4-1.3.2/tests/cc41/output.ref: ASCII text data/psi4-1.3.2/tests/cc42/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc42/input.dat: script text executable for RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge =, ASCII text data/psi4-1.3.2/tests/cc42/output.ref: ASCII text data/psi4-1.3.2/tests/cc43/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc43/input.dat: script text executable for RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge =, ASCII text data/psi4-1.3.2/tests/cc43/output.ref: ASCII text data/psi4-1.3.2/tests/cc44/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc44/input.dat: script text executable for Test case for some of the PSI4 out-of-core codes. The code is given only, ASCII text data/psi4-1.3.2/tests/cc44/output.ref: ASCII text data/psi4-1.3.2/tests/cc45/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc45/input.dat: script text executable for RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O., ASCII text data/psi4-1.3.2/tests/cc45/output.ref: ASCII text data/psi4-1.3.2/tests/cc46/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc46/input.dat: script text executable for EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep, ASCII text data/psi4-1.3.2/tests/cc46/output.ref: ASCII text data/psi4-1.3.2/tests/cc47/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc47/input.dat: script text executable for EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep, ASCII text data/psi4-1.3.2/tests/cc47/output.ref: ASCII text data/psi4-1.3.2/tests/cc48/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc48/input.dat: script text executable for reproduces dipole moments in J.F. Stanton's "biorthogonal" JCP paper, ASCII text data/psi4-1.3.2/tests/cc48/output.ref: ASCII text data/psi4-1.3.2/tests/cc49/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc49/input.dat: script text executable for EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root, ASCII text data/psi4-1.3.2/tests/cc49/output.ref: ASCII text data/psi4-1.3.2/tests/cc4a/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc4a/input.dat: script text executable for RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input., ASCII text data/psi4-1.3.2/tests/cc4a/output.ref: ASCII text data/psi4-1.3.2/tests/cc5/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc5/input.dat: script text executable for RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion, ASCII text data/psi4-1.3.2/tests/cc5/output.ref: ASCII text data/psi4-1.3.2/tests/cc50/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc50/input.dat: script text executable for EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root, ASCII text data/psi4-1.3.2/tests/cc50/output.ref: ASCII text data/psi4-1.3.2/tests/cc51/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc51/input.dat: script text executable for EOM-CC3/cc-pVTZ on H2O, ASCII text data/psi4-1.3.2/tests/cc51/output.ref: ASCII text data/psi4-1.3.2/tests/cc52/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc52/input.dat: script text executable for CCSD Response for H2O2, ASCII text data/psi4-1.3.2/tests/cc52/output.ref: ASCII text data/psi4-1.3.2/tests/cc53/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc53/input.dat: script text executable for Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, , ASCII text data/psi4-1.3.2/tests/cc53/output.ref: ASCII text data/psi4-1.3.2/tests/cc54/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc54/input.dat: script text executable for CCSD dipole with user-specified basis set, ASCII text data/psi4-1.3.2/tests/cc54/output.-4_-4_-4: ASCII text data/psi4-1.3.2/tests/cc54/output.0.01_0.1_0.1: ASCII text data/psi4-1.3.2/tests/cc54/output.0.1_0.1_0.1: ASCII text data/psi4-1.3.2/tests/cc54/output.ref: ASCII text data/psi4-1.3.2/tests/cc55/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc55/input.dat: script text executable for EOM-CCSD/6-31g excited state transition data for water with, ASCII text data/psi4-1.3.2/tests/cc55/output.ref: ASCII text data/psi4-1.3.2/tests/cc5a/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc5a/input.dat: script text executable for RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion, ASCII text data/psi4-1.3.2/tests/cc5a/output.ref: ASCII text data/psi4-1.3.2/tests/cc6/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc6/input.dat: script text executable for Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm, ASCII text data/psi4-1.3.2/tests/cc6/output.pvtz+: ASCII text data/psi4-1.3.2/tests/cc6/output.ref: ASCII text data/psi4-1.3.2/tests/cc7/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc7/input.dat: script text executable for Tests CCENERGY's CCSD gradient in the presence of a dipole field, ASCII text data/psi4-1.3.2/tests/cc7/output.ref: ASCII text data/psi4-1.3.2/tests/cc8/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc8/input.dat: script text executable for UHF-CCSD(T) cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Z-matrix input., ASCII text data/psi4-1.3.2/tests/cc8/output.ref: ASCII text data/psi4-1.3.2/tests/cc8a/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc8a/input.dat: script text executable for ROHF-CCSD(T) cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Cartesian input., ASCII text data/psi4-1.3.2/tests/cc8a/output.ref: ASCII text data/psi4-1.3.2/tests/cc8b/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc8b/input.dat: script text executable for ROHF-CCSD cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the , ASCII text data/psi4-1.3.2/tests/cc8b/output.ref: ASCII text data/psi4-1.3.2/tests/cc8c/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc8c/input.dat: script text executable for ROHF-CCSD cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the , ASCII text data/psi4-1.3.2/tests/cc8c/output.ref: ASCII text data/psi4-1.3.2/tests/cc9/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc9/input.dat: script text executable for UHF-CCSD(T) cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Z-matrix input., ASCII text data/psi4-1.3.2/tests/cc9/output.ref: ASCII text data/psi4-1.3.2/tests/cc9a/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cc9a/input.dat: script text executable for ROHF-CCSD(T) cc-pVDZ energy for the $^2\Sigma^+$ state of the CN radical, , ASCII text data/psi4-1.3.2/tests/cc9a/output.ref: ASCII text data/psi4-1.3.2/tests/cc_index: ASCII text data/psi4-1.3.2/tests/cdomp2-1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cdomp2-1/input.dat: script text executable for OMP2 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/tests/cdomp2-1/output.ref: ASCII text data/psi4-1.3.2/tests/cdomp2-2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cdomp2-2/input.dat: script text executable for OMP2 cc-pVDZ energy for the NO molecule., ASCII text data/psi4-1.3.2/tests/cdomp2-2/output.ref: ASCII text data/psi4-1.3.2/tests/cepa-module/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cepa-module/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/cepa-module/output.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/cepa0-grad1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cepa0-grad1/input.dat: script text executable for CEPA0 cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/tests/cepa0-grad1/output.ref: ASCII text data/psi4-1.3.2/tests/cepa0-grad2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cepa0-grad2/input.dat: script text executable for CEPA cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/tests/cepa0-grad2/output.ref: ASCII text data/psi4-1.3.2/tests/cepa1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cepa1/input.dat: script text executable for cc-pvdz H2O Test CEPA(1) Energy, ASCII text data/psi4-1.3.2/tests/cepa1/output.ref: ASCII text data/psi4-1.3.2/tests/cepa2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cepa2/input.dat: script text executable for cc-pvdz H2O Test ACPF Energy/Properties, ASCII text data/psi4-1.3.2/tests/cepa2/output.ref: ASCII text data/psi4-1.3.2/tests/cepa3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cepa3/input.dat: script text executable for cc-pvdz H2O Test coupled-pair CISD against DETCI CISD, ASCII text data/psi4-1.3.2/tests/cepa3/output.ref: ASCII text data/psi4-1.3.2/tests/cepa4/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cepa4/input.dat: script text executable for cc-pvdz H2O Test coupled-pair LCCD against DCFT CEPA0, ASCII text data/psi4-1.3.2/tests/cepa4/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/deliberate-fails/2bas.in: script text executable for testing best practices options, part i, ASCII text data/psi4-1.3.2/tests/cfour/deliberate-fails/2deriv.in: ASCII text data/psi4-1.3.2/tests/cfour/deliberate-fails/2mem.in: ASCII text data/psi4-1.3.2/tests/cfour/deliberate-fails/2method.in: ASCII text data/psi4-1.3.2/tests/cfour/deliberate-fails/2mol.in: script text executable for single-point HF/qz2p on water, ASCII text data/psi4-1.3.2/tests/cfour/deliberate-fails/2mult.in: ASCII text data/psi4-1.3.2/tests/cfour/deliberate-fails/2puream.in: script text executable for Basis set spherical/Cartesian with cfour_basis, ASCII text data/psi4-1.3.2/tests/cfour/deliberate-fails/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/deliberate-fails/badsandwich-1.in: script text executable for single-point HF/qz2p on water, ASCII text data/psi4-1.3.2/tests/cfour/deliberate-fails/badsandwich-2.in: script text executable for single-point HF/qz2p on water, ASCII text data/psi4-1.3.2/tests/cfour/deliberate-fails/optcfour.in: script text executable for single-point HF/qz2p on water, ASCII text data/psi4-1.3.2/tests/cfour/dfmp2-1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/dfmp2-1/input.dat: script text executable for MP2/cc-PVDZ computation of formic acid dimer binding energy, ASCII text data/psi4-1.3.2/tests/cfour/dfmp2-1/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/kw-1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/kw-1/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/cfour/kw-1/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/kw-2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/kw-2/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/cfour/kw-2/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/kw-3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/kw-3/input.dat: script text executable for Basis set spherical/Cartesian with cfour_basis and cfour_spherical, ASCII text data/psi4-1.3.2/tests/cfour/kw-3/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/kw-4/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/kw-4/input.dat: script text executable for Basis set spherical/Cartesian with basis and puream, ASCII text data/psi4-1.3.2/tests/cfour/kw-4/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/kw-5/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/kw-5/input.dat: script text executable for Basis set spherical/Cartesian with basis and cfour_spherical, ASCII text data/psi4-1.3.2/tests/cfour/kw-5/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/kw-6/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/kw-6/input.dat: script text executable for Basis set spherical/Cartesian with cfour_basis and puream, ASCII text data/psi4-1.3.2/tests/cfour/kw-6/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/kw-7/2in.in: script text executable for Translating psi4 options to cfour, part ii, ASCII text data/psi4-1.3.2/tests/cfour/kw-7/2in.out: ASCII text data/psi4-1.3.2/tests/cfour/kw-7/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/kw-7/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/cfour/kw-7/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/kw-8/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/kw-8/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/cfour/kw-8/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/mints5-grad/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/mints5-grad/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/cfour/mints5-grad/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/mints5/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/mints5/input.dat: script text executable for geometries from a variety of input formats. references from psi4,, ASCII text data/psi4-1.3.2/tests/cfour/mints5/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/mp2-1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/mp2-1/input.dat: script text executable for All-electron MP2 6-31G** geometry optimization of water, ASCII text data/psi4-1.3.2/tests/cfour/mp2-1/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/opt-rhf-ccsd_t_-ecc/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/opt-rhf-ccsd_t_-ecc/input.dat: script text executable for optimization CCSD(T)/dzp on water with ecc, aobasis, ASCII text data/psi4-1.3.2/tests/cfour/opt-rhf-ccsd_t_-ecc/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/opt-rhf-ccsd_t_/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/opt-rhf-ccsd_t_/input.dat: script text executable for optimization CCSD(T)/dzp on water, ASCII text data/psi4-1.3.2/tests/cfour/opt-rhf-ccsd_t_/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/opt-rhf-mp2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/opt-rhf-mp2/fd.in: ASCII text data/psi4-1.3.2/tests/cfour/opt-rhf-mp2/fd.out: ASCII text data/psi4-1.3.2/tests/cfour/opt-rhf-mp2/input.dat: script text executable for optimization MP2/cc-pvtz on water, ASCII text data/psi4-1.3.2/tests/cfour/opt-rhf-mp2/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/opt-rhf-scf/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/opt-rhf-scf/input.dat: script text executable for optimization HF/svp on water, ASCII text data/psi4-1.3.2/tests/cfour/opt-rhf-scf/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/psi-a24-grad/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/psi-a24-grad/c4-input.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/cfour/psi-a24-grad/c4-output.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/cfour/psi-a24-grad/input.dat: script text executable for geometry after three optimization cycles on A24 database, cfour matches psi4, ASCII text, with very long lines data/psi4-1.3.2/tests/cfour/psi-a24-grad/output.ref: ASCII text, with very long lines data/psi4-1.3.2/tests/cfour/psi-a24-grad/p4-input.dat: ASCII text data/psi4-1.3.2/tests/cfour/psi-a24-grad/p4-output.dat: ASCII text data/psi4-1.3.2/tests/cfour/psi-ghost-grad/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/psi-ghost-grad/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/cfour/psi-ghost-grad/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/psi-mp4/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/psi-mp4/input.dat: script text executable for MP4 energy components. Checks that computed identically, ASCII text, with very long lines data/psi4-1.3.2/tests/cfour/psi-mp4/output.ref: ASCII text, with very long lines data/psi4-1.3.2/tests/cfour/psi-rhf-mp3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/psi-rhf-mp3/input.dat: script text executable for MP3 energy components. Checks that computed identically, ASCII text data/psi4-1.3.2/tests/cfour/psi-rhf-mp3/old.in: ASCII text, with very long lines data/psi4-1.3.2/tests/cfour/psi-rhf-mp3/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/psi-rhf-scsmp2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/psi-rhf-scsmp2/input.dat: script text executable for MP2 energy components. Checks that computed identically, ASCII text data/psi4-1.3.2/tests/cfour/psi-rhf-scsmp2/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/psi-rohf-scsmp2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/psi-rohf-scsmp2/input.dat: script text executable for ROHF MP2 energy components. Checks that computed identically, ASCII text data/psi4-1.3.2/tests/cfour/psi-rohf-scsmp2/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/psi-uhf-mp3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/psi-uhf-mp3/input.dat: script text executable for UHF MP3 energy components. Checks that converted, ASCII text data/psi4-1.3.2/tests/cfour/psi-uhf-mp3/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/psi-uhf-scsmp2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/psi-uhf-scsmp2/input.dat: script text executable for UHF MP2 energy components. Checks that computed identically, ASCII text data/psi4-1.3.2/tests/cfour/psi-uhf-scsmp2/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/puream/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/puream/input.dat: script text executable for Basis set spherical/Cartesian behavior in cfour, ASCII text data/psi4-1.3.2/tests/cfour/puream/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/pywrap-alias/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/pywrap-alias/input.dat: script text executable for Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working !nosample, ASCII text data/psi4-1.3.2/tests/cfour/pywrap-all/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/pywrap-all/input.dat: script text executable for Intercalls among python wrappers- database, cbs, optimize, energy, etc., ASCII text data/psi4-1.3.2/tests/cfour/pywrap-basis/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/pywrap-basis/input.dat: script text executable for SAPT calculation on bimolecular complex where monomers are unspecified, ASCII text data/psi4-1.3.2/tests/cfour/pywrap-basis/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/pywrap-cbs1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/pywrap-cbs1/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/cfour/pywrap-cbs1/output.ref: data data/psi4-1.3.2/tests/cfour/pywrap-db1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/pywrap-db1/input.dat: script text executable for Database calculation, so no molecule section in input file. Portions of the full, ASCII text data/psi4-1.3.2/tests/cfour/pywrap-db1/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/scf4/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/scf4/input.dat: script text executable for RHF cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates, ASCII text data/psi4-1.3.2/tests/cfour/scf4/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-cc3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-cc3/input.dat: script text executable for single-point CC3/qz2p on water, ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-cc3/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsd-ao/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsd-ao/input.dat: script text executable for single-point CCSD/qz2p on water with aobasis, ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsd-ao/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsd/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsd/input.dat: script text executable for single point CCSD/qz2p on water, ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsd/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsd_t_-ao-ecc/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsd_t_-ao-ecc/input.dat: script text executable for single-point CCSD(T)/qc2p on water with ecc, aobasis, ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsd_t_-ao-ecc/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsd_t_-ao/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsd_t_-ao/input.dat: script text executable for single-point CCSD(T)/qz2p on water with aobasis, ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsd_t_-ao/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsd_t_-ecc/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsd_t_-ecc/input.dat: script text executable for single-point CCSD(T)/qz2p on water with ecc module, ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsd_t_-ecc/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsd_t_-fc/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsd_t_-fc/input.dat: script text executable for single-point CCSD(T)/qz2p on water with ecc, aobasis, and frozen-core, ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsd_t_-fc/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsd_t_/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsd_t_/input.dat: script text executable for single-point CCSD(T)/qz2p on water, ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsd_t_/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsdt/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsdt/input.dat: script text executable for single-point CCSDT/qz2p on water, ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-ccsdt/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-mp2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-mp2/input.dat: script text executable for single-point MP2/qz2p on water, ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-mp2/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-scf/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-scf/input.dat: script text executable for single-point HF/qz2p on water, ASCII text data/psi4-1.3.2/tests/cfour/sp-rhf-scf/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-ccsd-ao/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-ccsd-ao/input.dat: script text executable for single-point CCSD/qz2p on NH2 with aobasis, ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-ccsd-ao/output.ref: data data/psi4-1.3.2/tests/cfour/sp-rohf-ccsd/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-ccsd/input.dat: script text executable for single-point CCSD/qz2p on NH2, ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-ccsd/output.ref: data data/psi4-1.3.2/tests/cfour/sp-rohf-ccsd_t_-ao-ecc/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-ccsd_t_-ao-ecc/input.dat: script text executable for single-point CCSD(T)/qz2p on NH2 with ecc, aobasis, ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-ccsd_t_-ao-ecc/output.ref: data data/psi4-1.3.2/tests/cfour/sp-rohf-ccsd_t_-ao/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-ccsd_t_-ao/input.dat: script text executable for single-point CCSD(T)/qz2p on NH2 with aobasis, ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-ccsd_t_-ao/output.ref: data data/psi4-1.3.2/tests/cfour/sp-rohf-ccsd_t_-fc/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-ccsd_t_-fc/input.dat: script text executable for single-point CCSD(T)/qz2p on NH2 with ecc, aobasis, frozen-core, ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-ccsd_t_-fc/output.ref: data data/psi4-1.3.2/tests/cfour/sp-rohf-ccsd_t_/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-ccsd_t_/input.dat: script text executable for single-point CCSD(T)/qz2p on NH2, ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-ccsd_t_/output.ref: data data/psi4-1.3.2/tests/cfour/sp-rohf-ccsdt/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-ccsdt/input.dat: script text executable for single-point CCSDT/qz2p on NH2, ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-ccsdt/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-mp2-sc/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-mp2-sc/input.dat: script text executable for single-point MP2/qz2p on NH2, ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-mp2-sc/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-mp2-std/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-mp2-std/input.dat: script text executable for single-point MP2/qz2p on NH2 !nosample, ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-mp4-sc/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-mp4-sc/input.dat: script text executable for single-point MP4/qz2p on NH2, ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-mp4-sc/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-scf/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-scf/input.dat: script text executable for single-point HF/qz2p on NH2, ASCII text data/psi4-1.3.2/tests/cfour/sp-rohf-scf/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-cc3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-cc3/input.dat: script text executable for single-point CC3/qz2p on NH2, ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-cc3/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-ccsd/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-ccsd/input.dat: script text executable for single-point CCSD/qz2p on NH2, ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-ccsd/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-ccsd_t_-ao-ecc/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-ccsd_t_-ao-ecc/input.dat: script text executable for single-point CCSD(T)/qz2p on NH2 with ecc, aobasis, ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-ccsd_t_-ao-ecc/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-ccsd_t_-ao/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-ccsd_t_-ao/input.dat: script text executable for single-point CCSD(T)/qz2p on NH2 with aobasis, ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-ccsd_t_-ao/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-ccsd_t_-ecc/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-ccsd_t_-ecc/input.dat: script text executable for single-point CCSD(T)/qz2p on NH2 with ecc, ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-ccsd_t_-ecc/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-ccsd_t_/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-ccsd_t_/input.dat: script text executable for single-point CCSD(T)/qz2p, ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-ccsd_t_/output.ref: data data/psi4-1.3.2/tests/cfour/sp-uhf-ccsdt/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-ccsdt/input.dat: script text executable for single-point CCSDT/qz2p on NH2, ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-ccsdt/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-mp2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-mp2/input.dat: script text executable for single-point MP2/qz2p on NH2, ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-mp2/output.ref: ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-scf/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-scf/input.dat: script text executable for single-point HF/qz2p on NH2, ASCII text data/psi4-1.3.2/tests/cfour/sp-uhf-scf/output.ref: ASCII text data/psi4-1.3.2/tests/chemps2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/chemps2/caspt2-n2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/chemps2/caspt2-n2/input.dat: script text executable for dmrg-caspt2 on nitrogen, ASCII text data/psi4-1.3.2/tests/chemps2/caspt2-n2/output.ref: ASCII text, with very long lines data/psi4-1.3.2/tests/chemps2/caspt2-small/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/chemps2/caspt2-small/input.dat: script text executable for dmrg-caspt2 on nitrogen, ASCII text data/psi4-1.3.2/tests/chemps2/caspt2-small/output.ref: ASCII text data/psi4-1.3.2/tests/chemps2/ci-h2o/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/chemps2/ci-h2o/input.dat: script text executable for dmrg-ci on water, ASCII text data/psi4-1.3.2/tests/chemps2/ci-h2o/output.ref: ASCII text data/psi4-1.3.2/tests/chemps2/natural-orbital/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/chemps2/natural-orbital/input.dat: script text executable for dmrg-scf on N2, ASCII text data/psi4-1.3.2/tests/chemps2/natural-orbital/output.ref: ASCII text data/psi4-1.3.2/tests/chemps2/scf-n2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/chemps2/scf-n2/input.dat: script text executable for dmrg-scf on N2, ASCII text data/psi4-1.3.2/tests/chemps2/scf-n2/output.ref: ASCII text data/psi4-1.3.2/tests/ci-multi/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/ci-multi/input.dat: script text executable for BH single points, checking that program can run multiple instances of , ASCII text data/psi4-1.3.2/tests/ci-multi/output.ref: ASCII text data/psi4-1.3.2/tests/ci-property/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/ci-property/grid.dat: ASCII text data/psi4-1.3.2/tests/ci-property/input.dat: script text executable for CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!), ASCII text data/psi4-1.3.2/tests/ci-property/output.ref: ASCII text data/psi4-1.3.2/tests/cisd-h2o+-0/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cisd-h2o+-0/input.dat: script text executable for 6-31G** H2O+ Test CISD Energy Point, ASCII text data/psi4-1.3.2/tests/cisd-h2o+-0/output.ref: ASCII text data/psi4-1.3.2/tests/cisd-h2o+-1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cisd-h2o+-1/input.dat: script text executable for 6-31G** H2O+ Test CISD Energy Point, ASCII text data/psi4-1.3.2/tests/cisd-h2o+-1/output.ref: ASCII text data/psi4-1.3.2/tests/cisd-h2o+-2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cisd-h2o+-2/input.dat: script text executable for 6-31G** H2O+ Test CISD Energy Point, ASCII text data/psi4-1.3.2/tests/cisd-h2o+-2/output.ref: ASCII text data/psi4-1.3.2/tests/cisd-h2o-clpse/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cisd-h2o-clpse/input.dat: script text executable for 6-31G** H2O Test CISD Energy Point with subspace collapse, ASCII text data/psi4-1.3.2/tests/cisd-h2o-clpse/output.ref: ASCII text data/psi4-1.3.2/tests/cisd-opt-fd/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cisd-opt-fd/input.dat: script text executable for H2O CISD/6-31G** Optimize Geometry by Energies, ASCII text data/psi4-1.3.2/tests/cisd-opt-fd/output.ref: ASCII text data/psi4-1.3.2/tests/cisd-sp-2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cisd-sp-2/input.dat: script text executable for 6-31G** H2O Test CISD Energy Point, ASCII text data/psi4-1.3.2/tests/cisd-sp-2/output.ref: ASCII text data/psi4-1.3.2/tests/cisd-sp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cisd-sp/input.dat: script text executable for 6-31G** H2O Test CISD Energy Point, ASCII text data/psi4-1.3.2/tests/cisd-sp/output.ref: ASCII text data/psi4-1.3.2/tests/cookbook/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cookbook/manual-fd-hess-energy/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cookbook/manual-fd-hess-energy/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/cookbook/manual-fd-hess-grad/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cookbook/manual-fd-hess-grad/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/cookbook/manual-sow-reap/E-input.dat: ASCII text data/psi4-1.3.2/tests/cookbook/manual-sow-reap/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/cookbook/manual-sow-reap/run-psi4-disps.csh: C shell script, ASCII text executable data/psi4-1.3.2/tests/cookbook/rohf-orb-rot/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cookbook/rohf-orb-rot/input.dat: script text executable for Test if DGAS's orbital rotation code matches expected values., ASCII text data/psi4-1.3.2/tests/cookbook/rohf-orb-rot/output.ref: ASCII text data/psi4-1.3.2/tests/cubeprop-esp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cubeprop-esp/Dt.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop-esp/ESP.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop-esp/input.dat: script text executable for RHF orbitals and density for water., ASCII text data/psi4-1.3.2/tests/cubeprop-esp/output.ref: ASCII text data/psi4-1.3.2/tests/cubeprop-frontier/CH2s_HOMO.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop-frontier/CH2s_LUMO.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop-frontier/CH2t_3_DOMO.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop-frontier/CH2t_4_SOMO.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop-frontier/CH2t_5_SOMO.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop-frontier/CH2t_6_LVMO.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop-frontier/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cubeprop-frontier/input.dat: script text executable for ROHF frontier orbitals of CH2(s) and CH2(t)., ASCII text data/psi4-1.3.2/tests/cubeprop-frontier/output.ref: ASCII text data/psi4-1.3.2/tests/cubeprop/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/cubeprop/DUAL.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop/Da.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop/Db.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop/Ds.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop/Dt.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop/Psi_a_1_1-A.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop/Psi_a_1_1-A1.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop/Psi_a_2_2-A.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop/Psi_a_2_2-A1.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop/Psi_a_3_1-B2.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop/Psi_a_3_3-A.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop/Psi_a_4_3-A1.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop/Psi_a_4_4-A.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop/Psi_a_5_1-B1.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop/Psi_a_5_5-A.cube.ref: ASCII text data/psi4-1.3.2/tests/cubeprop/input.dat: script text executable for RHF orbitals and density for water., ASCII text data/psi4-1.3.2/tests/cubeprop/output.ref: ASCII text data/psi4-1.3.2/tests/dcft-grad1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dcft-grad1/input.dat: script text executable for DCFT DC-06 gradient for the O2 molecule with cc-pVDZ basis set, ASCII text data/psi4-1.3.2/tests/dcft-grad1/output.ref: ASCII text data/psi4-1.3.2/tests/dcft-grad2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dcft-grad2/input.dat: script text executable for RHF-ODC-12 analytic gradient computations for H2O use, ASCII text data/psi4-1.3.2/tests/dcft-grad2/output.ref: ASCII text data/psi4-1.3.2/tests/dcft-grad3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dcft-grad3/input.dat: script text executable for Restricted DF-DCFT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set, ASCII text data/psi4-1.3.2/tests/dcft-grad3/output.ref: ASCII text data/psi4-1.3.2/tests/dcft-grad4/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dcft-grad4/input.dat: script text executable for Unrestricted DF-DCFT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set, ASCII text data/psi4-1.3.2/tests/dcft-grad4/output.ref: ASCII text data/psi4-1.3.2/tests/dcft1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dcft1/input.dat: script text executable for DC-06, DC-12, ODC-06 and ODC-12 calculation for the He dimer. This performs a, ASCII text data/psi4-1.3.2/tests/dcft1/output.ref: ASCII text data/psi4-1.3.2/tests/dcft2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dcft2/input.dat: script text executable for DC-06 calculation for the He dimer. This performs a, ASCII text data/psi4-1.3.2/tests/dcft2/output.ref: ASCII text data/psi4-1.3.2/tests/dcft3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dcft3/input.dat: script text executable for DC-06 calculation for the He dimer. This performs a, ASCII text data/psi4-1.3.2/tests/dcft3/output.ref: ASCII text data/psi4-1.3.2/tests/dcft4/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dcft4/input.dat: script text executable for DCFT calculation for the HF+ using DC-06 functional. This performs both, ASCII text data/psi4-1.3.2/tests/dcft4/output.ref: ASCII text data/psi4-1.3.2/tests/dcft5/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dcft5/input.dat: script text executable for DC-06 calculation for the O2 molecule (triplet ground state). This performs , ASCII text data/psi4-1.3.2/tests/dcft5/output.ref: ASCII text data/psi4-1.3.2/tests/dcft6/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dcft6/input.dat: script text executable for DCFT calculation for the triplet O2 using DC-06, DC-12 and CEPA0 functionals. , ASCII text data/psi4-1.3.2/tests/dcft6/output.ref: ASCII text data/psi4-1.3.2/tests/dcft7/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dcft7/input.dat: script text executable for DCFT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. , ASCII text data/psi4-1.3.2/tests/dcft7/output.ref: ASCII text data/psi4-1.3.2/tests/dcft8/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dcft8/input.dat: script text executable for DCFT calculation for the NH3+ radical using the ODC-12 and ODC-13 functionals. This performs both, ASCII text data/psi4-1.3.2/tests/dcft8/output.ref: ASCII text data/psi4-1.3.2/tests/dcft9/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dcft9/input.dat: script text executable for UHF-ODC-12 and RHF-ODC-12 single-point energy for H2O., ASCII text data/psi4-1.3.2/tests/dcft9/output.ref: ASCII text data/psi4-1.3.2/tests/decontract/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/decontract/input.dat: script text executable for RHF/cc-pvdz-decontract HCl single-point energy , ASCII text data/psi4-1.3.2/tests/decontract/output.ref: ASCII text data/psi4-1.3.2/tests/dfcasscf-fzc-sp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfcasscf-fzc-sp/input.dat: script text executable for CASSCF/6-31G** energy point, ASCII text data/psi4-1.3.2/tests/dfcasscf-fzc-sp/output.ref: ASCII text data/psi4-1.3.2/tests/dfcasscf-sa-sp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfcasscf-sa-sp/input.dat: script text executable for Example of state-averaged CASSCF for the C2 molecule, ASCII text data/psi4-1.3.2/tests/dfcasscf-sa-sp/output.ref: ASCII text data/psi4-1.3.2/tests/dfcasscf-sp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfcasscf-sp/input.dat: script text executable for CASSCF/6-31G** energy point, ASCII text data/psi4-1.3.2/tests/dfcasscf-sp/output.ref: ASCII text data/psi4-1.3.2/tests/dfccd-grad1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfccd-grad1/input.dat: script text executable for DF-CCSD cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/tests/dfccd-grad1/output.ref: ASCII text data/psi4-1.3.2/tests/dfccd1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfccd1/input.dat: script text executable for DF-CCD cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/tests/dfccd1/output.ref: ASCII text data/psi4-1.3.2/tests/dfccdl1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfccdl1/input.dat: script text executable for DF-CCDL cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/tests/dfccdl1/output.ref: ASCII text data/psi4-1.3.2/tests/dfccsd-grad1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfccsd-grad1/input.dat: script text executable for DF-CCSD cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/tests/dfccsd-grad1/output.ref: ASCII text data/psi4-1.3.2/tests/dfccsd-t-grad1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfccsd-t-grad1/input.dat: script text executable for DF-CCSD(T) cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/tests/dfccsd-t-grad1/output.ref: ASCII text data/psi4-1.3.2/tests/dfccsd1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfccsd1/input.dat: script text executable for DF-CCSD cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/tests/dfccsd1/output.ref: ASCII text data/psi4-1.3.2/tests/dfccsdat1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfccsdat1/input.dat: script text executable for DF-CCSD(AT) cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/tests/dfccsdat1/output.ref: ASCII text data/psi4-1.3.2/tests/dfccsdl1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfccsdl1/input.dat: script text executable for DF-CCSDL cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/tests/dfccsdl1/output.ref: ASCII text data/psi4-1.3.2/tests/dfccsdt1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfccsdt1/input.dat: script text executable for DF-CCSD(T) cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/tests/dfccsdt1/output.ref: ASCII text data/psi4-1.3.2/tests/dfep2-1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfep2-1/input.dat: script text executable for Compute three IP and 2 EA's for the PH3 molecule, ASCII text data/psi4-1.3.2/tests/dfep2-1/output.ref: ASCII text data/psi4-1.3.2/tests/dfep2-2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfep2-2/input.dat: script text executable for Compute three IP and 2 EA's for the PH3 molecule, ASCII text data/psi4-1.3.2/tests/dfep2-2/output.ref: ASCII text data/psi4-1.3.2/tests/dfmp2-1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfmp2-1/input.dat: script text executable for Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy, ASCII text data/psi4-1.3.2/tests/dfmp2-1/output.ref: ASCII text data/psi4-1.3.2/tests/dfmp2-2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfmp2-2/input.dat: script text executable for Density fitted MP2 energy of H2, using density fitted reference and automatic looping over cc-pVDZ and cc-pVTZ basis sets., ASCII text data/psi4-1.3.2/tests/dfmp2-2/output.ref: ASCII text data/psi4-1.3.2/tests/dfmp2-3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfmp2-3/input.dat: script text executable for DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry, ASCII text data/psi4-1.3.2/tests/dfmp2-3/output.ref: ASCII text data/psi4-1.3.2/tests/dfmp2-4/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfmp2-4/input.dat: script text executable for conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2, ASCII text data/psi4-1.3.2/tests/dfmp2-4/output.ref: ASCII text data/psi4-1.3.2/tests/dfmp2-ecp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfmp2-ecp/input.dat: script text executable for Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen., ASCII text data/psi4-1.3.2/tests/dfmp2-ecp/output.ref: ASCII text data/psi4-1.3.2/tests/dfmp2-fc/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfmp2-fc/input.dat: script text executable for Kr--Kr nocp energies with all-electron basis set to check frozen core, ASCII text data/psi4-1.3.2/tests/dfmp2-fc/output.ref: ASCII text data/psi4-1.3.2/tests/dfmp2-freq1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfmp2-freq1/input.dat: script text executable for DF-MP2 frequency by difference of energies for H2O, ASCII text data/psi4-1.3.2/tests/dfmp2-freq2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfmp2-freq2/input.dat: script text executable for DF-MP2 frequency by difference of energies for H2O, ASCII text data/psi4-1.3.2/tests/dfmp2-grad1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfmp2-grad1/input.dat: script text executable for DF-MP2 cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/tests/dfmp2-grad1/output.ref: ASCII text data/psi4-1.3.2/tests/dfmp2-grad2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfmp2-grad2/input.dat: script text executable for DF-MP2 cc-pVDZ gradient for the NO molecule., ASCII text data/psi4-1.3.2/tests/dfmp2-grad2/output.ref: ASCII text data/psi4-1.3.2/tests/dfmp2-grad3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfmp2-grad3/input.dat: script text executable for DF-MP2 cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/tests/dfmp2-grad3/output.ref: ASCII text data/psi4-1.3.2/tests/dfmp2-grad4/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfmp2-grad4/input.dat: script text executable for DF-MP2 cc-pVDZ gradient for the NO molecule., ASCII text data/psi4-1.3.2/tests/dfmp2-grad4/output.ref: ASCII text data/psi4-1.3.2/tests/dfmp2-grad5/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfmp2-grad5/input.dat: script text executable for Tests DF-MP2 gradient in the presence of a dipole field, ASCII text data/psi4-1.3.2/tests/dfmp2-grad5/output.ref: ASCII text data/psi4-1.3.2/tests/dfomp2-1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfomp2-1/input.dat: script text executable for OMP2 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/tests/dfomp2-1/output.ref: ASCII text data/psi4-1.3.2/tests/dfomp2-2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfomp2-2/input.dat: script text executable for OMP2 cc-pVDZ energy for the NO molecule., ASCII text data/psi4-1.3.2/tests/dfomp2-2/output.ref: ASCII text data/psi4-1.3.2/tests/dfomp2-3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfomp2-3/input.dat: script text executable for OMP2 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/tests/dfomp2-3/output.ref: ASCII text data/psi4-1.3.2/tests/dfomp2-4/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfomp2-4/input.dat: script text executable for OMP2 cc-pVDZ energy for the NO molecule., ASCII text data/psi4-1.3.2/tests/dfomp2-4/output.ref: ASCII text data/psi4-1.3.2/tests/dfomp2-grad1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfomp2-grad1/input.dat: script text executable for DF-OMP2 cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/tests/dfomp2-grad1/output.ref: ASCII text data/psi4-1.3.2/tests/dfomp2-grad2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfomp2-grad2/input.dat: script text executable for OMP2 cc-pVDZ energy for the NO molecule., ASCII text data/psi4-1.3.2/tests/dfomp2-grad2/output.ref: ASCII text data/psi4-1.3.2/tests/dfomp2-grad3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfomp2-grad3/input.dat: script text executable for Tests OMP2 gradient in the presence of a dipole field, ASCII text data/psi4-1.3.2/tests/dfomp2-grad3/output.ref: ASCII text data/psi4-1.3.2/tests/dfomp2p5-1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfomp2p5-1/input.dat: script text executable for DF-OMP2.5 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/tests/dfomp2p5-1/output.ref: ASCII text data/psi4-1.3.2/tests/dfomp2p5-2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfomp2p5-2/input.dat: script text executable for DF-OMP2.5 cc-pVDZ energy for the H2O+ cation, ASCII text data/psi4-1.3.2/tests/dfomp2p5-2/output.ref: ASCII text data/psi4-1.3.2/tests/dfomp2p5-grad1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfomp2p5-grad1/input.dat: script text executable for DF-OMP2.5 cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/tests/dfomp2p5-grad1/output.ref: ASCII text data/psi4-1.3.2/tests/dfomp2p5-grad2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfomp2p5-grad2/input.dat: script text executable for DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation., ASCII text data/psi4-1.3.2/tests/dfomp2p5-grad2/output.ref: ASCII text data/psi4-1.3.2/tests/dfomp3-1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfomp3-1/input.dat: script text executable for DF-OMP3 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/tests/dfomp3-1/output.ref: ASCII text data/psi4-1.3.2/tests/dfomp3-2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfomp3-2/input.dat: script text executable for DF-OMP3 cc-pVDZ energy for the H2O+ cation, ASCII text data/psi4-1.3.2/tests/dfomp3-2/output.ref: ASCII text data/psi4-1.3.2/tests/dfomp3-grad1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfomp3-grad1/input.dat: script text executable for DF-OMP3 cc-pVDZ gradients for the H2O molecule., ASCII text data/psi4-1.3.2/tests/dfomp3-grad1/output.ref: ASCII text data/psi4-1.3.2/tests/dfomp3-grad2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfomp3-grad2/input.dat: script text executable for DF-OMP3 cc-pVDZ gradients for the H2O+ cation., ASCII text data/psi4-1.3.2/tests/dfomp3-grad2/output.ref: ASCII text data/psi4-1.3.2/tests/dfrasscf-sp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfrasscf-sp/input.dat: script text executable for 6-31G** H2O Test RASSCF Energy Point, ASCII text data/psi4-1.3.2/tests/dfrasscf-sp/output.ref: ASCII text data/psi4-1.3.2/tests/dfscf-bz2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dfscf-bz2/input.dat: script text executable for Benzene Dimer DF-HF/cc-pVDZ, ASCII text data/psi4-1.3.2/tests/dfscf-bz2/output.ref: ASCII text data/psi4-1.3.2/tests/dft-b2plyp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-b2plyp/input.dat: script text executable for Double-hybrid density functional B2PYLP. Reproduces portion of Table I, ASCII text data/psi4-1.3.2/tests/dft-b2plyp/output.ref: ASCII text data/psi4-1.3.2/tests/dft-b3lyp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-b3lyp/input.dat: script text executable for Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs, ASCII text data/psi4-1.3.2/tests/dft-b3lyp/output.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-dhdf/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-custom-dhdf/input.dat: ASCII text data/psi4-1.3.2/tests/dft-custom-dhdf/output.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-dhdf/ref_outputs/orca_b2gpplyp.ref: ASCII text, with very long lines data/psi4-1.3.2/tests/dft-custom-dhdf/ref_outputs/orca_b2plyp.ref: ASCII text, with very long lines data/psi4-1.3.2/tests/dft-custom-dhdf/ref_outputs/orca_dsdblyp.ref: ASCII text, with very long lines data/psi4-1.3.2/tests/dft-custom-dhdf/ref_outputs/orca_pbe0dh.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-dhdf/ref_outputs/orca_pwpb95.ref: ASCII text, with very long lines data/psi4-1.3.2/tests/dft-custom-dhdf/ref_outputs/orca_rev_dsdblyp.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-dhdf/ref_outputs/orca_rev_dsdpbep86_di.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-dhdf/ref_outputs/orca_rev_dsdpbep86_ma.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-dhdf/ref_outputs/orca_rev_dsdpbep86_mb.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-gga/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-custom-gga/input.dat: script text executable for DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py, ASCII text data/psi4-1.3.2/tests/dft-custom-gga/output.ref: diff output, ASCII text data/psi4-1.3.2/tests/dft-custom-gga/ref_outputs/g.in: ASCII text data/psi4-1.3.2/tests/dft-custom-gga/ref_outputs/g09_bp86.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-gga/ref_outputs/g09_pbe.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-gga/ref_outputs/g09_pw86pbe.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-gga/ref_outputs/g09_sogga11.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-gga/ref_outputs/g09_svwn.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-gga/ref_outputs/g_bp86_2.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-gga/ref_outputs/nw_bop.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-gga/ref_outputs/nw_ft97.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-gga/ref_outputs/orca.in: ASCII text data/psi4-1.3.2/tests/dft-custom-gga/ref_outputs/orca_blyp.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-gga/ref_outputs/orca_bp86.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-gga/ref_outputs/orca_mpwpw.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-gga/ref_outputs/orca_pbe.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-gga/ref_outputs/orca_pw91.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-gga/ref_outputs/tm_bp86.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-gga/ref_outputs/tm_pbe.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-gga/ref_outputs/tm_pwlda.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-hybrid/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-custom-hybrid/input.dat: script text executable for DFT (hybrids) test of implementations in: hybrid_superfuncs.py, ASCII text data/psi4-1.3.2/tests/dft-custom-hybrid/output.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-hybrid/ref_outputs/g.in: ASCII text data/psi4-1.3.2/tests/dft-custom-hybrid/ref_outputs/g09_blyp.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-hybrid/ref_outputs/g09_lcwpbe.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-hybrid/ref_outputs/g09_sogga11-x.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-hybrid/ref_outputs/g09_wb97xd.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-hybrid/ref_outputs/g16_mn15.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-hybrid/ref_outputs/orca.in: ASCII text data/psi4-1.3.2/tests/dft-custom-hybrid/ref_outputs/orca_hf3c.ref: UTF-8 Unicode text data/psi4-1.3.2/tests/dft-custom-hybrid/ref_outputs/orca_lc-blyp.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-hybrid/ref_outputs/orca_pbe0.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-hybrid/ref_outputs/orca_pbeh3c.ref: UTF-8 Unicode text data/psi4-1.3.2/tests/dft-custom-hybrid/ref_outputs/orca_pw6b95.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-hybrid/ref_outputs/orca_wb97xd3.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-mgga/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-custom-mgga/input.dat: ASCII text data/psi4-1.3.2/tests/dft-custom-mgga/output.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-mgga/ref_outputs/g09_m06l.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-mgga/ref_outputs/g09_m11l.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-mgga/ref_outputs/g09_mn12l.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-mgga/ref_outputs/g09_revtpss.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-mgga/ref_outputs/g16_mn15l.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-mgga/ref_outputs/m06l.in: ASCII text data/psi4-1.3.2/tests/dft-custom-mgga/ref_outputs/m11l.in: ASCII text data/psi4-1.3.2/tests/dft-custom-mgga/ref_outputs/mn12l.in: ASCII text data/psi4-1.3.2/tests/dft-custom-mgga/ref_outputs/orca.in: ASCII text data/psi4-1.3.2/tests/dft-custom-mgga/ref_outputs/orca_revtpss.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-mgga/ref_outputs/orca_tpss.ref: ASCII text data/psi4-1.3.2/tests/dft-custom-mgga/ref_outputs/revtpss.in: ASCII text data/psi4-1.3.2/tests/dft-custom/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-custom/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/dft-custom/output.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/dft-dldf/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-dldf/input.dat: script text executable for Dispersionless density functional (dlDF+D) internal match to Psi4, ASCII text data/psi4-1.3.2/tests/dft-dldf/output.ref: ASCII text data/psi4-1.3.2/tests/dft-dsd/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-dsd/input.dat: script text executable for DSD S22 Ammonia test, ASCII text data/psi4-1.3.2/tests/dft-dsd/output.ref: ASCII text data/psi4-1.3.2/tests/dft-freq/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-freq/input.dat: script text executable for Frequencies for H2O B3LYP/6-31G* at optimized geometry, ASCII text data/psi4-1.3.2/tests/dft-freq/ouput.h2o.hess.ref: ASCII text data/psi4-1.3.2/tests/dft-freq/output.ref: ASCII text data/psi4-1.3.2/tests/dft-ghost/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-ghost/input.dat: script text executable for DFT Functional Test for Range-Seperated Hybrids and Ghost atoms, ASCII text data/psi4-1.3.2/tests/dft-ghost/output.ref: ASCII text data/psi4-1.3.2/tests/dft-grac/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-grac/input.dat: script text executable for Gradient regularized asymptotic correction (GRAC) test., ASCII text data/psi4-1.3.2/tests/dft-grac/output.ref: ASCII text data/psi4-1.3.2/tests/dft-grad-disk/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-grad-disk/input.dat: script text executable for A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory , ASCII text data/psi4-1.3.2/tests/dft-grad-disk/output.ref: ASCII text data/psi4-1.3.2/tests/dft-grad-lr1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-grad-lr1/input.dat: script text executable for wB97X-D cc-pVDZ gradient of S22 HCN, ASCII text data/psi4-1.3.2/tests/dft-grad-lr1/output.ref: ASCII text data/psi4-1.3.2/tests/dft-grad-lr2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-grad-lr2/input.dat: script text executable for Tests CAM gradients with and without XC pieces to narrow grid error, ASCII text data/psi4-1.3.2/tests/dft-grad-lr2/output.ref: script text executable for Tests CAM gradients with and without XC pieces to narrow grid error, ASCII text data/psi4-1.3.2/tests/dft-grad-lr3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-grad-lr3/input.dat: script text executable for wB97X-D test for a large UKS molecule, ASCII text data/psi4-1.3.2/tests/dft-grad-lr3/output.ref: ASCII text data/psi4-1.3.2/tests/dft-grad-meta/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-grad-meta/input.dat: script text executable for meta-GGA gradients of water and ssh molecules, ASCII text data/psi4-1.3.2/tests/dft-grad-meta/output.ref: ASCII text data/psi4-1.3.2/tests/dft-grad1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-grad1/input.dat: script text executable for DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN, ASCII text data/psi4-1.3.2/tests/dft-grad1/output.ref: ASCII text data/psi4-1.3.2/tests/dft-grad2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-grad2/input.dat: script text executable for DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN, ASCII text data/psi4-1.3.2/tests/dft-grad2/output.ref: ASCII text data/psi4-1.3.2/tests/dft-jk/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-jk/input.dat: script text executable for DFT JK on-disk test, ASCII text data/psi4-1.3.2/tests/dft-jk/output.ref: ASCII text data/psi4-1.3.2/tests/dft-omega/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-omega/input.dat: script text executable for Test omega is setable, ASCII text data/psi4-1.3.2/tests/dft-omega/output.ref: ASCII text data/psi4-1.3.2/tests/dft-pbe0-2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-pbe0-2/input.dat: script text executable for Internal match to psi4, test to match to literature values in litref.in/litref.out, ASCII text data/psi4-1.3.2/tests/dft-pbe0-2/litref.in: script text executable for Double-Hybrid density functional PBE0-2, reproduces values from supplementary info, ASCII text data/psi4-1.3.2/tests/dft-pbe0-2/litref.out: ASCII text data/psi4-1.3.2/tests/dft-pbe0-2/output.ref: ASCII text data/psi4-1.3.2/tests/dft-psivar/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-psivar/input.dat: script text executable for HF and DFT variants single-points on zmat methane, mostly to test that , ASCII text data/psi4-1.3.2/tests/dft-psivar/output.ref: ASCII text data/psi4-1.3.2/tests/dft-reference/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-reference/input.dat: script text executable for MP2 with a PBE0 reference computation, ASCII text data/psi4-1.3.2/tests/dft-reference/output.ref: ASCII text data/psi4-1.3.2/tests/dft-smoke/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-smoke/output.ref: ASCII text data/psi4-1.3.2/tests/dft-smoke/input.dat: script text executable for DFT Functional Smoke Test, ASCII text data/psi4-1.3.2/tests/dft-vv10/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft-vv10/input.dat: script text executable for He Dimer VV10 functional test., ASCII text data/psi4-1.3.2/tests/dft-vv10/output.ref: ASCII text data/psi4-1.3.2/tests/dft-vv10/ref_outputs/blyp-scnl.ref: ASCII text data/psi4-1.3.2/tests/dft1-alt/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft1-alt/input.dat: script text executable for DFT Functional Test, ASCII text data/psi4-1.3.2/tests/dft1-alt/output.ref: ASCII text data/psi4-1.3.2/tests/dft1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft1/energies.dat: ASCII text data/psi4-1.3.2/tests/dft1/input.dat: script text executable for DFT Functional Test, ASCII text data/psi4-1.3.2/tests/dft1/nwchem.in: ASCII text data/psi4-1.3.2/tests/dft1/nwchem.out: ASCII text data/psi4-1.3.2/tests/dft1/output.ref: ASCII text data/psi4-1.3.2/tests/dft1/qchem.in: ASCII text data/psi4-1.3.2/tests/dft1/qchem.out: ASCII text data/psi4-1.3.2/tests/dft1/test.dat: script text executable for DFT Functional Test, ASCII text data/psi4-1.3.2/tests/dft2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft2/energies.dat: ASCII text data/psi4-1.3.2/tests/dft2/input.dat: script text executable for DFT Functional Test, ASCII text data/psi4-1.3.2/tests/dft2/output.ref: ASCII text data/psi4-1.3.2/tests/dft3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dft3/input.dat: script text executable for DFT integral algorithms test, performing w-B97 RKS and UKS computations on water and its cation,, ASCII text data/psi4-1.3.2/tests/dft3/output.ref: ASCII text data/psi4-1.3.2/tests/dftd3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dftd3/energy/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dftd3/energy/input.dat: script text executable for Exercises the various DFT-D corrections, both through python directly and through c++, ASCII text data/psi4-1.3.2/tests/dftd3/energy/output.ref: ASCII text data/psi4-1.3.2/tests/dftd3/grad/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dftd3/grad/input.dat: script text executable for DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN, calling Grimme's dftd3 program for -D2 gradients, ASCII text data/psi4-1.3.2/tests/dftd3/grad/output.ref: ASCII text data/psi4-1.3.2/tests/dftd3/psithon2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dftd3/psithon2/input.dat: script text executable for Accesses basis sets, databases, plugins, and executables in non-install locations, ASCII text data/psi4-1.3.2/tests/dftd3/psithon2/output.ref: ASCII text data/psi4-1.3.2/tests/dftd3/psithon2/psiaux1/S33.py: Python script, ASCII text executable data/psi4-1.3.2/tests/dftd3/psithon2/psiaux1/myccpvdzri.gbs: ASCII text data/psi4-1.3.2/tests/dftd3/psithon2/psiaux1/myplugin1/__init__.py: Python script, ASCII text executable data/psi4-1.3.2/tests/dftd3/psithon2/psiaux1/myplugin1/doc.rst: ASCII text data/psi4-1.3.2/tests/dftd3/psithon2/psiaux1/myplugin1/input.dat: ASCII text data/psi4-1.3.2/tests/dftd3/psithon2/psiaux1/myplugin1/inputalt.dat: ASCII text data/psi4-1.3.2/tests/dftd3/psithon2/psiaux1/myplugin1/pymodule.py: Python script, ASCII text executable data/psi4-1.3.2/tests/dftd3/psithon2/psiaux2/S44.py: Python script, ASCII text executable data/psi4-1.3.2/tests/dftd3/psithon2/psiaux2/mysto3g.gbs: ASCII text data/psi4-1.3.2/tests/dftd3/version/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dftd3/version/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/dftd3/version/output.ref: ASCII text data/psi4-1.3.2/tests/dkh/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dkh/molpro-2order/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/dkh/molpro-2order/input.dat: script text executable for DKH comparison Psi4 vs. Molpro from http://forum.psicode.org/t/problems-enabling-dkh/388/3, ASCII text data/psi4-1.3.2/tests/dkh/molpro-2order/output.ref: ASCII text data/psi4-1.3.2/tests/docs-bases/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/docs-bases/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/docs-bases/output.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/docs-dft/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/docs-dft/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/docs-dft/output.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/erd/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/erd/mp2-module/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/erd/mp2-module/input.dat: script text executable for OMP2 cc-pVDZ energy for the H2O molecule and using ERD integrals., ASCII text data/psi4-1.3.2/tests/erd/mp2-module/output.ref: ASCII text data/psi4-1.3.2/tests/erd/scf5/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/erd/scf5/input.dat: script text executable for Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set and using , ASCII text data/psi4-1.3.2/tests/erd/scf5/output.ref: ASCII text data/psi4-1.3.2/tests/extern1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/extern1/input.dat: script text executable for External potential calculation involving a TIP3P water and a QM water., ASCII text data/psi4-1.3.2/tests/extern1/output.ref: ASCII text data/psi4-1.3.2/tests/extern2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/extern2/input.dat: script text executable for External potential calculation involving a TIP3P water and a QM water for DFMP2., ASCII text data/psi4-1.3.2/tests/extern2/output.ref: ASCII text data/psi4-1.3.2/tests/fci-coverage/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/fci-coverage/input.dat: script text executable for 6-31G H2O Test for coverage, ASCII text data/psi4-1.3.2/tests/fci-coverage/output.ref: ASCII text data/psi4-1.3.2/tests/fci-dipole/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/fci-dipole/input.dat: script text executable for 6-31G H2O Test FCI Energy Point, ASCII text data/psi4-1.3.2/tests/fci-dipole/output.ref: ASCII text data/psi4-1.3.2/tests/fci-h2o-2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/fci-h2o-2/input.dat: script text executable for 6-31G H2O Test FCI Energy Point, ASCII text data/psi4-1.3.2/tests/fci-h2o-2/output.ref: ASCII text data/psi4-1.3.2/tests/fci-h2o-fzcv/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/fci-h2o-fzcv/input.dat: script text executable for 6-31G H2O Test FCI Energy Point, ASCII text data/psi4-1.3.2/tests/fci-h2o-fzcv/output.ref: ASCII text data/psi4-1.3.2/tests/fci-h2o/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/fci-h2o/input.dat: script text executable for 6-31G H2O Test FCI Energy Point, ASCII text data/psi4-1.3.2/tests/fci-h2o/output.ref: ASCII text data/psi4-1.3.2/tests/fci-tdm-2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/fci-tdm-2/input.dat: script text executable for BH-H2+ FCI/cc-pVDZ Transition Dipole Moment, ASCII text data/psi4-1.3.2/tests/fci-tdm-2/output.ref: ASCII text data/psi4-1.3.2/tests/fci-tdm/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/fci-tdm/input.dat: script text executable for He2+ FCI/cc-pVDZ Transition Dipole Moment, ASCII text data/psi4-1.3.2/tests/fci-tdm/output.ref: ASCII text data/psi4-1.3.2/tests/fcidump/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/fcidump/Ne.6311G.INTDUMP.ref: ASCII text data/psi4-1.3.2/tests/fcidump/Ne.C1.6311G.INTDUMP.ref: ASCII text data/psi4-1.3.2/tests/fcidump/Ne.C1.cc-pVDZ.UHF.INTDUMP.ref: ASCII text data/psi4-1.3.2/tests/fcidump/Ne.cc-pVDZ.UHF.INTDUMP.ref: ASCII text data/psi4-1.3.2/tests/fcidump/input.dat: script text executable for test FCIDUMP functionality for rhf/uhf, ASCII text data/psi4-1.3.2/tests/fcidump/output.ref: ASCII text data/psi4-1.3.2/tests/fd-freq-energy-large/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/fd-freq-energy-large/input.dat: script text executable for SCF DZ finite difference frequencies by energies for C4NH4, ASCII text data/psi4-1.3.2/tests/fd-freq-energy-large/output.ref: ASCII text data/psi4-1.3.2/tests/fd-freq-energy/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/fd-freq-energy/input.dat: script text executable for SCF STO-3G finite-difference frequencies from energies for H2O, ASCII text data/psi4-1.3.2/tests/fd-freq-energy/output.ref: ASCII text data/psi4-1.3.2/tests/fd-freq-gradient-large/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/fd-freq-gradient-large/file15.ref: ASCII text data/psi4-1.3.2/tests/fd-freq-gradient-large/input.dat: script text executable for SCF DZ finite difference frequencies by gradients for C4NH4, ASCII text data/psi4-1.3.2/tests/fd-freq-gradient-large/output.ref: ASCII text data/psi4-1.3.2/tests/fd-freq-gradient/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/fd-freq-gradient/file15.ref: ASCII text data/psi4-1.3.2/tests/fd-freq-gradient/input.dat: script text executable for SCF STO-3G finite-differences frequencies from gradients for H2O, ASCII text data/psi4-1.3.2/tests/fd-freq-gradient/output.ref: ASCII text data/psi4-1.3.2/tests/fd-gradient/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/fd-gradient/file11.ref: ASCII text data/psi4-1.3.2/tests/fd-gradient/input.dat: script text executable for SCF STO-3G finite-difference tests, ASCII text data/psi4-1.3.2/tests/fd-gradient/output.ref: ASCII text data/psi4-1.3.2/tests/fnocc1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/fnocc1/input.dat: script text executable for Test QCISD(T) for H2O/cc-pvdz Energy, ASCII text data/psi4-1.3.2/tests/fnocc1/output.ref: ASCII text data/psi4-1.3.2/tests/fnocc2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/fnocc2/input.dat: script text executable for Test G2 method for H2O, ASCII text data/psi4-1.3.2/tests/fnocc2/output.ref: ASCII text data/psi4-1.3.2/tests/fnocc3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/fnocc3/input.dat: script text executable for Test FNO-QCISD(T) computation, ASCII text data/psi4-1.3.2/tests/fnocc3/output.ref: ASCII text data/psi4-1.3.2/tests/fnocc4/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/fnocc4/input.dat: script text executable for Test FNO-DF-CCSD(T) energy, ASCII text data/psi4-1.3.2/tests/fnocc4/output.ref: ASCII text data/psi4-1.3.2/tests/frac-ip-fitting/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/frac-ip-fitting/input.dat: script text executable for Omega optimization for LRC functional wB97 on water, ASCII text data/psi4-1.3.2/tests/frac-ip-fitting/output.ref: ASCII text data/psi4-1.3.2/tests/frac-traverse/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/frac-traverse/input.dat: script text executable for Scan fractional occupation of electrons, ASCII text data/psi4-1.3.2/tests/frac-traverse/output.ref: ASCII text data/psi4-1.3.2/tests/frac/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/frac/input.dat: script text executable for Carbon/UHF Fractionally-Occupied SCF Test Case , ASCII text data/psi4-1.3.2/tests/frac/output.ref: ASCII text data/psi4-1.3.2/tests/freq-isotope1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/freq-isotope1/forcibly-corrected-molpro.dat: ASCII text data/psi4-1.3.2/tests/freq-isotope1/forcibly-corrected-molpro.in: ASCII text data/psi4-1.3.2/tests/freq-isotope1/forcibly-corrected-molpro.out: ASCII text data/psi4-1.3.2/tests/freq-isotope1/input.dat: script text executable for Vibrational and thermo analysis of several water isotopologs., ASCII text data/psi4-1.3.2/tests/freq-isotope1/molpro.dat: ASCII text data/psi4-1.3.2/tests/freq-isotope1/molpro.in: ASCII text data/psi4-1.3.2/tests/freq-isotope1/molpro.out: ASCII text data/psi4-1.3.2/tests/freq-isotope1/nwchem.dat: ASCII text data/psi4-1.3.2/tests/freq-isotope1/nwchem.in: ASCII text data/psi4-1.3.2/tests/freq-isotope1/nwchem.out: ASCII text data/psi4-1.3.2/tests/freq-isotope1/output.ref: ASCII text data/psi4-1.3.2/tests/freq-isotope1/psi4.dat: ASCII text data/psi4-1.3.2/tests/freq-isotope1/psi4.in: ASCII text data/psi4-1.3.2/tests/freq-isotope1/psi4.out: ASCII text data/psi4-1.3.2/tests/freq-isotope1/qchem.dat: ASCII text data/psi4-1.3.2/tests/freq-isotope1/qchem.in: ASCII text data/psi4-1.3.2/tests/freq-isotope1/qchem.out: ASCII text data/psi4-1.3.2/tests/freq-isotope2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/freq-isotope2/input.dat: script text executable for Vibrational and thermo analysis of several water isotopologs., ASCII text data/psi4-1.3.2/tests/freq-isotope2/output.ref: ASCII text data/psi4-1.3.2/tests/fsapt-allterms/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/fsapt-allterms/fsapt-ref/Disp.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-allterms/fsapt-ref/Disp.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-allterms/fsapt-ref/Elst.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-allterms/fsapt-ref/Elst.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-allterms/fsapt-ref/Exch.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-allterms/fsapt-ref/Exch.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-allterms/fsapt-ref/IndAB.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-allterms/fsapt-ref/IndAB.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-allterms/fsapt-ref/IndBA.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-allterms/fsapt-ref/IndBA.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-allterms/fsapt-ref/QA.dat: ASCII text data/psi4-1.3.2/tests/fsapt-allterms/fsapt-ref/QB.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-allterms/fsapt-ref/Total.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-allterms/fsapt-ref/ZA.dat: ASCII text data/psi4-1.3.2/tests/fsapt-allterms/fsapt-ref/ZB.dat: ASCII text data/psi4-1.3.2/tests/fsapt-allterms/fsapt-ref/fA.dat: ASCII text data/psi4-1.3.2/tests/fsapt-allterms/fsapt-ref/fB.dat: ASCII text data/psi4-1.3.2/tests/fsapt-allterms/fsapt-ref/fragA.dat: ASCII text data/psi4-1.3.2/tests/fsapt-allterms/fsapt-ref/fragB.dat: ASCII text data/psi4-1.3.2/tests/fsapt-allterms/fsapt-ref/fsapt.dat: ASCII text data/psi4-1.3.2/tests/fsapt-allterms/fsapt-ref/geom.xyz: ASCII text data/psi4-1.3.2/tests/fsapt-allterms/input.dat: script text executable for This test case shows an example of running and analyzing a standard, ASCII text data/psi4-1.3.2/tests/fsapt-allterms/output.ref: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/README: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/Disp.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/Disp.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/Disp.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/Elst.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/Elst.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/Elst.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/Exch.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/Exch.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/Exch.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/IndAB.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/IndAB.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/IndAB.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/IndBA.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/IndBA.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/IndBA.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/QA.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/QB.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/Total.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/Total.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/ZA.dat: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/ZB.dat: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/fA.dat: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/fB.dat: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/fragA.dat: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/fragB.dat: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/fsapt.dat: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/geom.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/geom.xyz: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/orient.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/run.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt1-ref/vis.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/Disp.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/Disp.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/Disp.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/Elst.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/Elst.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/Elst.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/Exch.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/Exch.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/Exch.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/IndAB.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/IndAB.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/IndAB.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/IndBA.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/IndBA.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/IndBA.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/QA.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/QB.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/Total.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/Total.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/ZA.dat: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/ZB.dat: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/fA.dat: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/fB.dat: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/fragA.dat: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/fragB.dat: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/fsapt.dat: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/geom.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/geom.xyz: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/orient.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/run.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsapt2-ref/vis.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/Disp.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/Disp.png: PNG image data, 1200 x 1200, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/Disp.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/Elst.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/Elst.png: PNG image data, 1200 x 1200, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/Elst.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/Exch.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/Exch.png: PNG image data, 1200 x 1200, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/Exch.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/Geom.png: PNG image data, 1200 x 1200, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/IndAB.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/IndAB.png: PNG image data, 1200 x 1200, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/IndAB.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/IndBA.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/IndBA.png: PNG image data, 1200 x 1200, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/IndBA.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/Total.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/Total.png: PNG image data, 1200 x 1200, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/Total.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/fsapt.dat: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/geom.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/orient.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/run.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/fsaptD-ref/vis.pymol: ASCII text data/psi4-1.3.2/tests/fsapt-diff1/input.dat: script text executable for This test case shows an example of running and analyzing a difference, ASCII text data/psi4-1.3.2/tests/fsapt-diff1/output.ref: ASCII text data/psi4-1.3.2/tests/fsapt-terms/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/fsapt-terms/fsapt-ref/Disp.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-terms/fsapt-ref/Disp.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-terms/fsapt-ref/Elst.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-terms/fsapt-ref/Elst.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-terms/fsapt-ref/Exch.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-terms/fsapt-ref/Exch.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-terms/fsapt-ref/IndAB.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-terms/fsapt-ref/IndAB.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-terms/fsapt-ref/IndBA.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt-terms/fsapt-ref/IndBA.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-terms/fsapt-ref/QA.dat: ASCII text data/psi4-1.3.2/tests/fsapt-terms/fsapt-ref/QB.dat: ASCII text data/psi4-1.3.2/tests/fsapt-terms/fsapt-ref/Total.pdb: ASCII text data/psi4-1.3.2/tests/fsapt-terms/fsapt-ref/ZA.dat: ASCII text data/psi4-1.3.2/tests/fsapt-terms/fsapt-ref/ZB.dat: ASCII text data/psi4-1.3.2/tests/fsapt-terms/fsapt-ref/fA.dat: ASCII text, with no line terminators data/psi4-1.3.2/tests/fsapt-terms/fsapt-ref/fB.dat: ASCII text, with no line terminators data/psi4-1.3.2/tests/fsapt-terms/fsapt-ref/fragA.dat: ASCII text data/psi4-1.3.2/tests/fsapt-terms/fsapt-ref/fragB.dat: ASCII text data/psi4-1.3.2/tests/fsapt-terms/fsapt-ref/fsapt.dat: ASCII text data/psi4-1.3.2/tests/fsapt-terms/fsapt-ref/geom.xyz: ASCII text data/psi4-1.3.2/tests/fsapt-terms/input.dat: script text executable for F-SAPT0/jun-cc-pvdz procedure for methane dimer , ASCII text data/psi4-1.3.2/tests/fsapt-terms/output.ref: ASCII text data/psi4-1.3.2/tests/fsapt1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/fsapt1/README: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/Disp.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt1/fsapt-ref/Disp.pdb: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/Disp.png: PNG image data, 1200 x 1200, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/fsapt1/fsapt-ref/Disp.pymol: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/Elst.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt1/fsapt-ref/Elst.pdb: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/Elst.png: PNG image data, 1200 x 1200, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/fsapt1/fsapt-ref/Elst.pymol: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/Exch.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt1/fsapt-ref/Exch.pdb: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/Exch.png: PNG image data, 1200 x 1200, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/fsapt1/fsapt-ref/Exch.pymol: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/Geom.png: PNG image data, 1200 x 1200, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/fsapt1/fsapt-ref/IndAB.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt1/fsapt-ref/IndAB.pdb: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/IndAB.png: PNG image data, 1200 x 1200, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/fsapt1/fsapt-ref/IndAB.pymol: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/IndBA.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt1/fsapt-ref/IndBA.pdb: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/IndBA.png: PNG image data, 1200 x 1200, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/fsapt1/fsapt-ref/IndBA.pymol: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/QA.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt1/fsapt-ref/QB.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/fsapt1/fsapt-ref/Total.pdb: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/Total.png: PNG image data, 1200 x 1200, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/fsapt1/fsapt-ref/Total.pymol: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/ZA.dat: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/ZB.dat: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/fA.dat: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/fB.dat: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/fragA.dat: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/fragB.dat: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/fsapt.dat: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/geom.pymol: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/geom.xyz: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/orient.pymol: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/run.pymol: ASCII text data/psi4-1.3.2/tests/fsapt1/fsapt-ref/vis.pymol: ASCII text data/psi4-1.3.2/tests/fsapt1/input.dat: script text executable for This test case shows an example of running and analyzing a standard, ASCII text data/psi4-1.3.2/tests/fsapt1/output.ref: ASCII text data/psi4-1.3.2/tests/fsapt2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/fsapt2/README: ASCII text data/psi4-1.3.2/tests/fsapt2/fsapt-ref/Disp.dat: ASCII text data/psi4-1.3.2/tests/fsapt2/fsapt-ref/Elst.dat: ASCII text data/psi4-1.3.2/tests/fsapt2/fsapt-ref/Exch.dat: ASCII text data/psi4-1.3.2/tests/fsapt2/fsapt-ref/IndAB.dat: ASCII text data/psi4-1.3.2/tests/fsapt2/fsapt-ref/IndBA.dat: ASCII text data/psi4-1.3.2/tests/fsapt2/fsapt-ref/QA.dat: ASCII text data/psi4-1.3.2/tests/fsapt2/fsapt-ref/QB.dat: ASCII text data/psi4-1.3.2/tests/fsapt2/fsapt-ref/ZA.dat: ASCII text data/psi4-1.3.2/tests/fsapt2/fsapt-ref/ZB.dat: ASCII text data/psi4-1.3.2/tests/fsapt2/fsapt-ref/geom.xyz: ASCII text data/psi4-1.3.2/tests/fsapt2/input.dat: script text executable for A very quick correctness test of F-SAPT (see fsapt1 for a real example), ASCII text data/psi4-1.3.2/tests/fsapt2/output.ref: ASCII text data/psi4-1.3.2/tests/gcp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/gcp/dft-custom-hybrid/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/gcp/dft-custom-hybrid/input.dat: script text executable for DFT (hybrids) + GCP test of implementations in: hybrid_superfuncs.py, ASCII text data/psi4-1.3.2/tests/gcp/dft-custom-hybrid/output.ref: ASCII text data/psi4-1.3.2/tests/gcp/hf3c-gradients/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/gcp/hf3c-gradients/input.dat: script text executable for HF3C fd and analytical gradient, ASCII text data/psi4-1.3.2/tests/gcp/hf3c-gradients/output.ref: ASCII text data/psi4-1.3.2/tests/gcp/hf3c-hessian/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/gcp/hf3c-hessian/input.dat: script text executable for HF3C fd and analytical frequency, ASCII text data/psi4-1.3.2/tests/gcp/hf3c-hessian/output.ref: ASCII text data/psi4-1.3.2/tests/gcp/hf3c/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/gcp/hf3c/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/gcp/hf3c/output.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/gcp/pbeh3c/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/gcp/pbeh3c/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/gcp/pbeh3c/output.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/gdma/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/gdma/gdma1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/gdma/gdma1/input.dat: script text executable for Water RHF/cc-pVTZ distributed multipole analysis, ASCII text data/psi4-1.3.2/tests/gdma/gdma1/output.ref: ASCII text data/psi4-1.3.2/tests/ghosts/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/ghosts/input.dat: script text executable for Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy, ASCII text data/psi4-1.3.2/tests/ghosts/output.ref: ASCII text data/psi4-1.3.2/tests/gibbs/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/gibbs/input.dat: script text executable for Test Gibbs free energies at 298 K of N2, H2O, and CH4., ASCII text data/psi4-1.3.2/tests/gibbs/output.ref: ASCII text data/psi4-1.3.2/tests/gpu_dfcc/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/gpu_dfcc/gpudfcc1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/gpu_dfcc/gpudfcc1/input.dat: script text executable for aug-cc-pvdz H2O Test DF-CCSD vs GPU-DF-CCSD, ASCII text data/psi4-1.3.2/tests/gpu_dfcc/gpudfcc1/output.ref: ASCII text data/psi4-1.3.2/tests/gpu_dfcc/gpudfcc2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/gpu_dfcc/gpudfcc2/input.dat: script text executable for aug-cc-pvdz H2O Test DF-CCSD(T) vs GPU-DF-CCSD(T), ASCII text data/psi4-1.3.2/tests/gpu_dfcc/gpudfcc2/output.ref: ASCII text data/psi4-1.3.2/tests/isapt1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/isapt1/README: ASCII text data/psi4-1.3.2/tests/isapt1/fsapt-ref/Disp.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/isapt1/fsapt-ref/Elst.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/isapt1/fsapt-ref/Exch.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/isapt1/fsapt-ref/IndAB.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/isapt1/fsapt-ref/IndBA.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/isapt1/fsapt-ref/QA.dat: ASCII text data/psi4-1.3.2/tests/isapt1/fsapt-ref/QB.dat: ASCII text data/psi4-1.3.2/tests/isapt1/fsapt-ref/ZA.dat: ASCII text data/psi4-1.3.2/tests/isapt1/fsapt-ref/ZB.dat: ASCII text data/psi4-1.3.2/tests/isapt1/fsapt-ref/geom.xyz: ASCII text data/psi4-1.3.2/tests/isapt1/input.dat: script text executable for This test case shows an example of running and analyzing an, ASCII text data/psi4-1.3.2/tests/isapt1/output.ref: ASCII text data/psi4-1.3.2/tests/isapt1/plot-ref/DA.png: PNG image data, 1200 x 800, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/isapt1/plot-ref/DA.pymol: ASCII text data/psi4-1.3.2/tests/isapt1/plot-ref/DB.png: PNG image data, 1200 x 800, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/isapt1/plot-ref/DB.pymol: ASCII text data/psi4-1.3.2/tests/isapt1/plot-ref/DC.png: PNG image data, 1200 x 800, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/isapt1/plot-ref/DC.pymol: ASCII text data/psi4-1.3.2/tests/isapt1/plot-ref/DFA.png: PNG image data, 1200 x 800, 8-bit/color RGBA, non-interlaced 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non-interlaced data/psi4-1.3.2/tests/isapt1/plot-ref/dDA.pymol: ASCII text data/psi4-1.3.2/tests/isapt1/plot-ref/dDB.png: PNG image data, 1200 x 800, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/isapt1/plot-ref/dDB.pymol: ASCII text data/psi4-1.3.2/tests/isapt1/plot-ref/geom.xyz: ASCII text data/psi4-1.3.2/tests/isapt1/plot-ref/orient.pymol: ASCII text data/psi4-1.3.2/tests/isapt1/plot-ref/run.pymol: ASCII text data/psi4-1.3.2/tests/isapt1/plot-ref/vis.pymol: ASCII text data/psi4-1.3.2/tests/isapt2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/isapt2/README: ASCII text data/psi4-1.3.2/tests/isapt2/fsapt-ref/Disp.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/isapt2/fsapt-ref/Elst.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/isapt2/fsapt-ref/Exch.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/isapt2/fsapt-ref/IndAB.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/isapt2/fsapt-ref/IndBA.dat: ASCII text, with very long lines data/psi4-1.3.2/tests/isapt2/fsapt-ref/QA.dat: ASCII text data/psi4-1.3.2/tests/isapt2/fsapt-ref/QB.dat: ASCII text data/psi4-1.3.2/tests/isapt2/fsapt-ref/ZA.dat: ASCII text data/psi4-1.3.2/tests/isapt2/fsapt-ref/ZB.dat: ASCII text data/psi4-1.3.2/tests/isapt2/fsapt-ref/geom.xyz: ASCII text data/psi4-1.3.2/tests/isapt2/input.dat: script text executable for This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details, ASCII text data/psi4-1.3.2/tests/isapt2/output.ref: ASCII text data/psi4-1.3.2/tests/isapt2/plot-ref/DA.png: PNG image data, 1200 x 800, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/isapt2/plot-ref/DA.pymol: ASCII text data/psi4-1.3.2/tests/isapt2/plot-ref/DB.png: PNG image data, 1200 x 800, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/isapt2/plot-ref/DB.pymol: ASCII text data/psi4-1.3.2/tests/isapt2/plot-ref/DC.png: PNG image data, 1200 x 800, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/isapt2/plot-ref/DC.pymol: ASCII text data/psi4-1.3.2/tests/isapt2/plot-ref/DFA.png: PNG image data, 1200 x 800, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/isapt2/plot-ref/DFA.pymol: ASCII text data/psi4-1.3.2/tests/isapt2/plot-ref/DFB.png: PNG image data, 1200 x 800, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/isapt2/plot-ref/DFB.pymol: ASCII text data/psi4-1.3.2/tests/isapt2/plot-ref/Geom.png: PNG image data, 1200 x 1200, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/isapt2/plot-ref/Geom.pymol: ASCII text data/psi4-1.3.2/tests/isapt2/plot-ref/VA.png: PNG image data, 1200 x 800, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/isapt2/plot-ref/VA.pymol: ASCII text data/psi4-1.3.2/tests/isapt2/plot-ref/VB.png: PNG image data, 1200 x 800, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/isapt2/plot-ref/VB.pymol: ASCII text data/psi4-1.3.2/tests/isapt2/plot-ref/VC.png: PNG image data, 1200 x 800, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/isapt2/plot-ref/VC.pymol: ASCII text data/psi4-1.3.2/tests/isapt2/plot-ref/dDA.png: PNG image data, 1200 x 800, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/isapt2/plot-ref/dDA.pymol: ASCII text data/psi4-1.3.2/tests/isapt2/plot-ref/dDB.png: PNG image data, 1200 x 800, 8-bit/color RGBA, non-interlaced data/psi4-1.3.2/tests/isapt2/plot-ref/dDB.pymol: ASCII text data/psi4-1.3.2/tests/isapt2/plot-ref/geom.xyz: ASCII text data/psi4-1.3.2/tests/isapt2/plot-ref/orient.pymol: ASCII text data/psi4-1.3.2/tests/isapt2/plot-ref/run.pymol: ASCII text data/psi4-1.3.2/tests/isapt2/plot-ref/vis.pymol: ASCII text data/psi4-1.3.2/tests/json/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/json/schema-1-energy/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/json/schema-1-energy/input.py: script text executable for test QC_JSON Schema for energy, ASCII text data/psi4-1.3.2/tests/json/schema-1-energy/output.json.ref: JSON data data/psi4-1.3.2/tests/json/schema-1-ghost/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/json/schema-1-ghost/input.py: script text executable for test QC_JSON Schema with ghost atoms, ASCII text data/psi4-1.3.2/tests/json/schema-1-ghost/output.json.ref: JSON data data/psi4-1.3.2/tests/json/schema-1-gradient/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/json/schema-1-gradient/input.py: script text executable for test QC_JSON Schema for gradient, ASCII text data/psi4-1.3.2/tests/json/schema-1-gradient/output.json.ref: JSON data data/psi4-1.3.2/tests/json/schema-1-orient/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/json/schema-1-orient/input.py: script text executable for test QC_JSON Schema mol orientation, ASCII text data/psi4-1.3.2/tests/json/schema-1-orient/output.json.ref: JSON data data/psi4-1.3.2/tests/json/schema-1-properties/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/json/schema-1-properties/input.py: script text executable for test QC_JSON Schema for properties, ASCII text data/psi4-1.3.2/tests/json/schema-1-properties/output.json.ref: JSON data data/psi4-1.3.2/tests/json/schema-1-throws/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/json/schema-1-throws/input.py: script text executable for test QC_JSON Schema noncontiguous mol, ASCII text data/psi4-1.3.2/tests/large-atoms/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/large-atoms/input.dat: script text executable for Sample with post-Argon atoms !nosample, ASCII text data/psi4-1.3.2/tests/libefp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/libefp/efp-grad/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/libefp/efp-grad/input.dat: script text executable for EFP gradient many-EFP-fragment system (geom and E from libefp pol_3a test)., ASCII text data/psi4-1.3.2/tests/libefp/efp-grad/output.ref: ASCII text data/psi4-1.3.2/tests/libefp/qchem-efp-sp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/libefp/qchem-efp-sp/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/libefp/qchem-efp-sp/output.ref: ASCII text data/psi4-1.3.2/tests/libefp/qchem-efp-sp/qchem.in: ASCII text data/psi4-1.3.2/tests/libefp/qchem-efp-sp/qchem.out: ASCII text data/psi4-1.3.2/tests/libefp/qchem-qmefp-puream-sp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/libefp/qchem-qmefp-puream-sp/input.dat: script text executable for EFP on mixed QM (water) and EFP (water + 2 * ammonia) system., ASCII text data/psi4-1.3.2/tests/libefp/qchem-qmefp-puream-sp/output.ref: ASCII text data/psi4-1.3.2/tests/libefp/qchem-qmefp-puream-sp/qchem-631gs.in: ASCII text data/psi4-1.3.2/tests/libefp/qchem-qmefp-puream-sp/qchem-631gs.out: ASCII text data/psi4-1.3.2/tests/libefp/qchem-qmefp-puream-sp/qchem-dz.in: ASCII text data/psi4-1.3.2/tests/libefp/qchem-qmefp-puream-sp/qchem-dz.out: ASCII text data/psi4-1.3.2/tests/libefp/qchem-qmefp-sp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/libefp/qchem-qmefp-sp/input.dat: script text executable for EFP on mixed QM (water) and EFP (water + 2 * ammonia) system., ASCII text data/psi4-1.3.2/tests/libefp/qchem-qmefp-sp/output.ref: ASCII text data/psi4-1.3.2/tests/libefp/qchem-qmefp-sp/qchem.in: ASCII text data/psi4-1.3.2/tests/libefp/qchem-qmefp-sp/qchem.out: ASCII text data/psi4-1.3.2/tests/libefp/qmefp-moldomains/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/libefp/qmefp-moldomains/input.dat: script text executable for EFP on mixed QM and EFP systems, testing that right parts, ASCII text data/psi4-1.3.2/tests/libefp/qmefp-moldomains/output.ref: ASCII text data/psi4-1.3.2/tests/matrix1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/matrix1/input.dat: script text executable for An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating, ASCII text data/psi4-1.3.2/tests/matrix1/output.ref: ASCII text data/psi4-1.3.2/tests/mcscf1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mcscf1/input.dat: script text executable for ROHF 6-31G** energy of the $^{3}B@@1$ state of CH2, with Z-matrix input. The occupations, ASCII text data/psi4-1.3.2/tests/mcscf1/output.ref: ASCII text data/psi4-1.3.2/tests/mcscf2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mcscf2/input.dat: script text executable for TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input., ASCII text data/psi4-1.3.2/tests/mcscf2/output.ref: ASCII text data/psi4-1.3.2/tests/mcscf3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mcscf3/input.dat: script text executable for RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input., ASCII text data/psi4-1.3.2/tests/mcscf3/output.ref: ASCII text data/psi4-1.3.2/tests/min-input/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/min-input/input.dat: script text executable for This checks that all energy methods can run with, ASCII text data/psi4-1.3.2/tests/min-input/output.ref: UTF-8 Unicode text data/psi4-1.3.2/tests/mints-benchmark/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mints-benchmark/input.dat: script text executable for run some BLAS benchmarks, ASCII text data/psi4-1.3.2/tests/mints-benchmark/output.ref: ASCII text data/psi4-1.3.2/tests/mints-helper/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mints-helper/input.dat: script text executable for A general test of the MintsHelper function, ASCII text data/psi4-1.3.2/tests/mints-helper/output.ref: ASCII text data/psi4-1.3.2/tests/mints1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mints1/input.dat: script text executable for Symmetry tests for a range of molecules. This doesn't actually compute any energies, but, ASCII text data/psi4-1.3.2/tests/mints1/output.ref: ASCII text data/psi4-1.3.2/tests/mints10/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mints10/input.dat: script text executable for H2 with tiny basis set, to test basis set parser's handling of integers, ASCII text data/psi4-1.3.2/tests/mints10/output.ref: ASCII text data/psi4-1.3.2/tests/mints12/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mints12/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/mints12/output.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/mints2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mints2/input.dat: script text executable for A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms, ASCII text data/psi4-1.3.2/tests/mints2/output.ref: ASCII text data/psi4-1.3.2/tests/mints3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mints3/Lx-6-311Gss.dat: ASCII text data/psi4-1.3.2/tests/mints3/Lx-STO-3G.dat: ASCII text data/psi4-1.3.2/tests/mints3/Lx-cc-pVTZ.dat: ASCII text data/psi4-1.3.2/tests/mints3/Ly-6-311Gss.dat: ASCII text data/psi4-1.3.2/tests/mints3/Ly-STO-3G.dat: ASCII text data/psi4-1.3.2/tests/mints3/Ly-cc-pVTZ.dat: ASCII text data/psi4-1.3.2/tests/mints3/Lz-6-311Gss.dat: ASCII text data/psi4-1.3.2/tests/mints3/Lz-STO-3G.dat: ASCII text data/psi4-1.3.2/tests/mints3/Lz-cc-pVTZ.dat: ASCII text data/psi4-1.3.2/tests/mints3/Px-6-311Gss.dat: ASCII text data/psi4-1.3.2/tests/mints3/Px-STO-3G.dat: ASCII text data/psi4-1.3.2/tests/mints3/Px-cc-pVTZ.dat: ASCII text data/psi4-1.3.2/tests/mints3/Py-6-311Gss.dat: ASCII text data/psi4-1.3.2/tests/mints3/Py-STO-3G.dat: ASCII text data/psi4-1.3.2/tests/mints3/Py-cc-pVTZ.dat: ASCII text data/psi4-1.3.2/tests/mints3/Pz-6-311Gss.dat: ASCII text data/psi4-1.3.2/tests/mints3/Pz-STO-3G.dat: ASCII text data/psi4-1.3.2/tests/mints3/Pz-cc-pVTZ.dat: ASCII text data/psi4-1.3.2/tests/mints3/input.dat: script text executable for Test individual integral objects for correctness., ASCII text data/psi4-1.3.2/tests/mints3/output.ref: ASCII text data/psi4-1.3.2/tests/mints4/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mints4/input.dat: script text executable for A demonstration of mixed Cartesian/ZMatrix geometry specification, using variables, for, ASCII text data/psi4-1.3.2/tests/mints4/output.ref: ASCII text data/psi4-1.3.2/tests/mints5/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mints5/input.dat: script text executable for Tests to determine full point group symmetry. Currently, these only matter, ASCII text data/psi4-1.3.2/tests/mints5/output.ref: ASCII text data/psi4-1.3.2/tests/mints6/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mints6/input.dat: script text executable for Patch of a glycine with a methyl group, to make alanine, then DF-SCF , ASCII text data/psi4-1.3.2/tests/mints6/output.ref: ASCII text data/psi4-1.3.2/tests/mints8/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mints8/input.dat: script text executable for Patch of a glycine with a methyl group, to make alanine, then DF-SCF , ASCII text data/psi4-1.3.2/tests/mints8/output.ref: ASCII text data/psi4-1.3.2/tests/mints9/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mints9/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/mints9/output.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/mints9/purepythonanalog.in: Objective-C source, ASCII text data/psi4-1.3.2/tests/molden1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/molden1/cas_orbitals.molden.ref: ASCII text data/psi4-1.3.2/tests/molden1/input.dat: script text executable for Test of the superposition of atomic densities (SAD) guess, using a highly distorted water, ASCII text data/psi4-1.3.2/tests/molden1/output.ref: ASCII text data/psi4-1.3.2/tests/molden1/scf_orbitals.molden.ref: ASCII text data/psi4-1.3.2/tests/molden2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/molden2/cas_orbitals.molden.ref: ASCII text data/psi4-1.3.2/tests/molden2/input.dat: script text executable for Test of the superposition of atomic densities (SAD) guess, using a highly distorted water, ASCII text data/psi4-1.3.2/tests/molden2/output.ref: ASCII text data/psi4-1.3.2/tests/mom/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mom/input.dat: script text executable for Maximum Overlap Method (MOM) Test., ASCII text data/psi4-1.3.2/tests/mom/output.ref: ASCII text data/psi4-1.3.2/tests/mp2-1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mp2-1/input.dat: script text executable for All-electron MP2 6-31G** geometry optimization of water, ASCII text data/psi4-1.3.2/tests/mp2-1/output.ref: ASCII text data/psi4-1.3.2/tests/mp2-def2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mp2-def2/input.dat: script text executable for Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP , ASCII text data/psi4-1.3.2/tests/mp2-def2/output.ref: ASCII text data/psi4-1.3.2/tests/mp2-grad1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mp2-grad1/input.dat: script text executable for MP2 cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/tests/mp2-grad1/output.ref: ASCII text data/psi4-1.3.2/tests/mp2-grad2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mp2-grad2/input.dat: script text executable for MP2 cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/tests/mp2-grad2/output.ref: ASCII text data/psi4-1.3.2/tests/mp2-module/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mp2-module/input.dat: script text executable for OMP2 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/tests/mp2-module/output.ref: ASCII text data/psi4-1.3.2/tests/mp2-property/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mp2-property/grid.dat: ASCII text data/psi4-1.3.2/tests/mp2-property/input.dat: script text executable for MP2 cc-pvDZ properties for Nitrogen oxide, ASCII text data/psi4-1.3.2/tests/mp2-property/output.ref: ASCII text data/psi4-1.3.2/tests/mp2p5-grad1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mp2p5-grad1/input.dat: script text executable for MP2.5 cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/tests/mp2p5-grad1/output.ref: ASCII text data/psi4-1.3.2/tests/mp2p5-grad2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mp2p5-grad2/NULL: empty data/psi4-1.3.2/tests/mp2p5-grad2/input.dat: script text executable for MP2.5 cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/tests/mp2p5-grad2/output.ref: ASCII text data/psi4-1.3.2/tests/mp3-grad1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mp3-grad1/input.dat: script text executable for MP3 cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/tests/mp3-grad1/output.ref: ASCII text data/psi4-1.3.2/tests/mp3-grad2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mp3-grad2/input.dat: script text executable for MP3 cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/tests/mp3-grad2/output.ref: ASCII text data/psi4-1.3.2/tests/mpn-bh/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mpn-bh/input.dat: script text executable for MP(n)/aug-cc-pVDZ BH Energy Point, with n=2-19. Compare against , ASCII text data/psi4-1.3.2/tests/mpn-bh/output.ref: ASCII text data/psi4-1.3.2/tests/mrcc/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mrcc/ccsd_t_/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mrcc/ccsd_t_/input.dat: script text executable for CCSD(T) cc-pVDZ geometry optimization for the H2O molecule using MRCC., ASCII text data/psi4-1.3.2/tests/mrcc/ccsd_t_/output.ref: ASCII text data/psi4-1.3.2/tests/mrcc/ccsdt/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mrcc/ccsdt/input.dat: script text executable for CCSDT cc-pVDZ energy for the H2O molecule using MRCC, ASCII text data/psi4-1.3.2/tests/mrcc/ccsdt/output.ref: ASCII text data/psi4-1.3.2/tests/mrcc/ccsdt_q_/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mrcc/ccsdt_q_/input.dat: script text executable for CCSDT(Q) cc-pVDZ energy for the H2O molecule using MRCC., ASCII text data/psi4-1.3.2/tests/mrcc/ccsdt_q_/output.ref: ASCII text data/psi4-1.3.2/tests/mrcc/optfreq/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mrcc/optfreq/input.dat: script text executable for CCSDT cc-pVDZ optimization and frequencies for the H2O molecule using MRCC, ASCII text data/psi4-1.3.2/tests/mrcc/optfreq/output.ref: ASCII text data/psi4-1.3.2/tests/mrcc/rohf_ccsdt_q_/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/mrcc/rohf_ccsdt_q_/input.dat: script text executable for rohf ccsdt(q) using mrcc, ASCII text data/psi4-1.3.2/tests/mrcc/rohf_ccsdt_q_/output.ref: ASCII text data/psi4-1.3.2/tests/nbo/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/nbo/input.47: ASCII text data/psi4-1.3.2/tests/nbo/input.dat: script text executable for Generation of NBO file, ASCII text data/psi4-1.3.2/tests/nbo/output.nbo: ASCII text data/psi4-1.3.2/tests/nbo/qchem.dat: data data/psi4-1.3.2/tests/nbody-convergence/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/nbody-convergence/input.dat: script text executable for Convergence of many-body gradients of different BSSE schemes, ASCII text data/psi4-1.3.2/tests/nbody-convergence/output.ref: ASCII text data/psi4-1.3.2/tests/nbody-cp-gradient/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/nbody-cp-gradient/input.dat: script text executable for Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)), ASCII text data/psi4-1.3.2/tests/nbody-cp-gradient/output.ref: ASCII text data/psi4-1.3.2/tests/nbody-freq/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/nbody-freq/input.dat: script text executable for Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)), ASCII text data/psi4-1.3.2/tests/nbody-freq/output.ref: ASCII text data/psi4-1.3.2/tests/nbody-he-cluster/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/nbody-he-cluster/input.dat: script text executable for MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex, ASCII text data/psi4-1.3.2/tests/nbody-he-cluster/output.ref: ASCII text data/psi4-1.3.2/tests/nbody-intermediates/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/nbody-intermediates/input.dat: script text executable for HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex, ASCII text data/psi4-1.3.2/tests/nbody-intermediates/output.ref: ASCII text data/psi4-1.3.2/tests/nbody-multi-level/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/nbody-multi-level/input.dat: script text executable for Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)), ASCII text data/psi4-1.3.2/tests/nbody-multi-level/output.ref: ASCII text data/psi4-1.3.2/tests/nbody-nocp-gradient/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/nbody-nocp-gradient/input.dat: script text executable for Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)), ASCII text data/psi4-1.3.2/tests/nbody-nocp-gradient/output.ref: ASCII text data/psi4-1.3.2/tests/nbody-vmfc-gradient/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/nbody-vmfc-gradient/input.dat: script text executable for Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)), ASCII text data/psi4-1.3.2/tests/nbody-vmfc-gradient/output.ref: ASCII text data/psi4-1.3.2/tests/numpy-array-interface/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/numpy-array-interface/input.dat: script text executable for Numpy interface testing, ASCII text data/psi4-1.3.2/tests/numpy-array-interface/output.ref: ASCII text data/psi4-1.3.2/tests/ocepa-freq1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/ocepa-freq1/input.dat: script text executable for OCEPA cc-pVDZ freqs for C2H2, ASCII text data/psi4-1.3.2/tests/ocepa-freq1/output.ref: ASCII text data/psi4-1.3.2/tests/ocepa-grad1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/ocepa-grad1/NULL: empty data/psi4-1.3.2/tests/ocepa-grad1/input.dat: script text executable for OCEPA cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/tests/ocepa-grad1/output.ref: ASCII text data/psi4-1.3.2/tests/ocepa-grad2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/ocepa-grad2/input.dat: script text executable for OCEPA cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/tests/ocepa-grad2/output.ref: ASCII text data/psi4-1.3.2/tests/ocepa1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/ocepa1/input.dat: script text executable for OCEPA cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/tests/ocepa1/output.ref: ASCII text data/psi4-1.3.2/tests/ocepa2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/ocepa2/input.dat: script text executable for OCEPA cc-pVDZ energy with B3LYP initial guess for the NO radical, ASCII text data/psi4-1.3.2/tests/ocepa2/output.ref: ASCII text data/psi4-1.3.2/tests/ocepa3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/ocepa3/input.dat: script text executable for OCEPA cc-pVDZ energy with ROHF initial guess for the NO radical, ASCII text data/psi4-1.3.2/tests/ocepa3/output.ref: ASCII text data/psi4-1.3.2/tests/omp2-1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/omp2-1/input.dat: script text executable for OMP2 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/tests/omp2-1/output.ref: ASCII text data/psi4-1.3.2/tests/omp2-2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/omp2-2/input.dat: script text executable for OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical, ASCII text data/psi4-1.3.2/tests/omp2-2/output.ref: ASCII text data/psi4-1.3.2/tests/omp2-3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/omp2-3/input.dat: script text executable for OMP2 cc-pVDZ energy for the NO radical, ASCII text data/psi4-1.3.2/tests/omp2-3/output.ref: ASCII text data/psi4-1.3.2/tests/omp2-4/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/omp2-4/input.dat: script text executable for SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule., ASCII text data/psi4-1.3.2/tests/omp2-4/output.ref: ASCII text data/psi4-1.3.2/tests/omp2-5/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/omp2-5/input.dat: script text executable for SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule., ASCII text data/psi4-1.3.2/tests/omp2-5/output.ref: ASCII text data/psi4-1.3.2/tests/omp2-grad1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/omp2-grad1/input.dat: script text executable for OMP2 cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/tests/omp2-grad1/output.ref: ASCII text data/psi4-1.3.2/tests/omp2-grad2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/omp2-grad2/input.dat: script text executable for OMP2 cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/tests/omp2-grad2/output.ref: ASCII text data/psi4-1.3.2/tests/omp2p5-1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/omp2p5-1/input.dat: script text executable for OMP2 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/tests/omp2p5-1/output.ref: ASCII text data/psi4-1.3.2/tests/omp2p5-2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/omp2p5-2/input.dat: script text executable for OMP2 cc-pVDZ energy for the H2O molecule., ASCII text data/psi4-1.3.2/tests/omp2p5-2/output.ref: ASCII text data/psi4-1.3.2/tests/omp2p5-grad1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/omp2p5-grad1/input.dat: script text executable for OMP2.5 cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/tests/omp2p5-grad1/output.ref: ASCII text data/psi4-1.3.2/tests/omp2p5-grad2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/omp2p5-grad2/input.dat: script text executable for OMP2.5 cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/tests/omp2p5-grad2/output.ref: ASCII text data/psi4-1.3.2/tests/omp3-1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/omp3-1/input.dat: script text executable for OMP3 cc-pVDZ energy for the H2O molecule, ASCII text data/psi4-1.3.2/tests/omp3-1/output.ref: ASCII text data/psi4-1.3.2/tests/omp3-2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/omp3-2/input.dat: script text executable for OMP3 cc-pVDZ energy with ROHF initial guess for the NO radical, ASCII text data/psi4-1.3.2/tests/omp3-2/output.ref: ASCII text data/psi4-1.3.2/tests/omp3-3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/omp3-3/input.dat: script text executable for OMP3 cc-pVDZ energy with B3LYP initial guess for the NO radical, ASCII text data/psi4-1.3.2/tests/omp3-3/output.ref: ASCII text data/psi4-1.3.2/tests/omp3-4/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/omp3-4/input.dat: script text executable for SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule., ASCII text data/psi4-1.3.2/tests/omp3-4/output.ref: ASCII text data/psi4-1.3.2/tests/omp3-5/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/omp3-5/input.dat: script text executable for SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule., ASCII text data/psi4-1.3.2/tests/omp3-5/output.ref: ASCII text data/psi4-1.3.2/tests/omp3-grad1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/omp3-grad1/input.dat: script text executable for OMP3 cc-pVDZ gradient for the H2O molecule., ASCII text data/psi4-1.3.2/tests/omp3-grad1/output.ref: ASCII text data/psi4-1.3.2/tests/omp3-grad2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/omp3-grad2/input.dat: script text executable for OMP3 cc-pVDZ gradient for the NO radical, ASCII text data/psi4-1.3.2/tests/omp3-grad2/output.ref: ASCII text data/psi4-1.3.2/tests/opt-freeze-coords/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt-freeze-coords/input.dat: script text executable for SCF/cc-pVDZ optimization example with frozen cartesian, ASCII text data/psi4-1.3.2/tests/opt-freeze-coords/output.ref: ASCII text data/psi4-1.3.2/tests/opt-full-hess-every/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt-full-hess-every/input.dat: script text executable for SCF/sto-3g optimization with a hessian every step, ASCII text data/psi4-1.3.2/tests/opt-irc-1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt-irc-1/input.dat: script text executable for Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. , ASCII text data/psi4-1.3.2/tests/opt-irc-1/irc_jmol_xyz.ref: ASCII text data/psi4-1.3.2/tests/opt-irc-1/output.ref: ASCII text data/psi4-1.3.2/tests/opt-irc-2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt-irc-2/hessian.ref: ASCII text data/psi4-1.3.2/tests/opt-irc-2/input.dat: script text executable for Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory., ASCII text data/psi4-1.3.2/tests/opt-irc-2/irc_jmol_xyz.ref: ASCII text data/psi4-1.3.2/tests/opt-irc-2/output.ref: ASCII text data/psi4-1.3.2/tests/opt-irc-3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt-irc-3/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/opt-irc-3/output.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/opt-lindep-change/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt-lindep-change/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/opt-lindep-change/output.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/opt-multi-dimer-c1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt-multi-dimer-c1/input.dat: script text executable for Multi-fragment opt of C2h methane dimer with user-combined reference points., ASCII text data/psi4-1.3.2/tests/opt-multi-dimer-c1/output.ref: ASCII text data/psi4-1.3.2/tests/opt-multi-dimer-c2h/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt-multi-dimer-c2h/input.dat: script text executable for Multi-fragment opt of C2h methane dimer with user-combined reference points., ASCII text data/psi4-1.3.2/tests/opt-multi-dimer-c2h/output.ref: ASCII text data/psi4-1.3.2/tests/opt-multi-frozen-dimer-c2h/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt-multi-frozen-dimer-c2h/input.dat: script text executable for Frozen-fragment opt of C2h methane dimer with user-combined reference points., ASCII text data/psi4-1.3.2/tests/opt-multi-frozen-dimer-c2h/output.ref: ASCII text data/psi4-1.3.2/tests/opt1-fd/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt1-fd/input.dat: script text executable for SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences, ASCII text data/psi4-1.3.2/tests/opt1-fd/output.ref: ASCII text data/psi4-1.3.2/tests/opt1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt1/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/opt1/output.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/opt10/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt10/hess.ref: ASCII text data/psi4-1.3.2/tests/opt10/input.dat: script text executable for 6-31G MP2 transition-state optimization with initial, computed Hessian., ASCII text data/psi4-1.3.2/tests/opt10/output.ref: ASCII text data/psi4-1.3.2/tests/opt11/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt11/input.dat: script text executable for Transition-state optimizations of HOOH to both torsional transition states., ASCII text data/psi4-1.3.2/tests/opt11/output.ref: ASCII text data/psi4-1.3.2/tests/opt12/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt12/input.dat: script text executable for SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure, ASCII text data/psi4-1.3.2/tests/opt12/output.ref: ASCII text data/psi4-1.3.2/tests/opt13/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt13/input.dat: script text executable for B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from, ASCII text data/psi4-1.3.2/tests/opt13/output.ref: ASCII text data/psi4-1.3.2/tests/opt14/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt14/input.dat: script text executable for 6-31G(d) optimization of SF4 starting from linear bond angle, ASCII text data/psi4-1.3.2/tests/opt14/output.ref: ASCII text data/psi4-1.3.2/tests/opt2-fd/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt2-fd/input.dat: script text executable for SCF DZ allene geometry optimzation, with Cartesian input, ASCII text data/psi4-1.3.2/tests/opt2-fd/output.ref: ASCII text data/psi4-1.3.2/tests/opt2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt2/input.dat: script text executable for SCF DZ allene geometry optimization, with Cartesian input, first in c2v symmetry,, ASCII text data/psi4-1.3.2/tests/opt2/output.ref: ASCII text data/psi4-1.3.2/tests/opt3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt3/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/opt3/output.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/opt4/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt4/input.dat: script text executable for SCF cc-pVTZ geometry optimzation, with Z-matrix input, ASCII text data/psi4-1.3.2/tests/opt4/output.ref: ASCII text data/psi4-1.3.2/tests/opt5/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt5/input.dat: script text executable for 6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes., ASCII text data/psi4-1.3.2/tests/opt5/output.ref: ASCII text data/psi4-1.3.2/tests/opt6/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt6/input.dat: script text executable for Various constrained energy minimizations of HOOH with cc-pvdz RHF, ASCII text data/psi4-1.3.2/tests/opt6/output.ref: ASCII text data/psi4-1.3.2/tests/opt7/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt7/input.dat: script text executable for Various constrained energy minimizations of HOOH with cc-pvdz RHF., ASCII text data/psi4-1.3.2/tests/opt7/output.ref: ASCII text data/psi4-1.3.2/tests/opt8/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt8/input.dat: script text executable for Various constrained energy minimizations of HOOH with cc-pvdz RHF., ASCII text data/psi4-1.3.2/tests/opt8/output.ref: ASCII text data/psi4-1.3.2/tests/opt9/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/opt9/input.dat: script text executable for Various constrained energy minimizations of HOOH with cc-pvdz RHF., ASCII text data/psi4-1.3.2/tests/opt9/output.ref: ASCII text data/psi4-1.3.2/tests/options1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/options1/input.dat: script text executable for check all variety of options parsing, ASCII text data/psi4-1.3.2/tests/options1/output.ref: ASCII text data/psi4-1.3.2/tests/optking/bakerjcc93/input.dat: ASCII text data/psi4-1.3.2/tests/optking/beran/input.dat: ASCII text data/psi4-1.3.2/tests/optking/dlpc/input.dat: ASCII text data/psi4-1.3.2/tests/optking/h2o/input.dat: ASCII text data/psi4-1.3.2/tests/optking/h2os/input.dat: ASCII text data/psi4-1.3.2/tests/optking/pg127s/pg127s.in: ASCII text, with CRLF line terminators data/psi4-1.3.2/tests/optking/pg62s/pg62s.in: ASCII text, with CRLF line terminators data/psi4-1.3.2/tests/pasture-ccsorttransqt2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pasture-ccsorttransqt2/bccd_driver/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pasture-ccsorttransqt2/bccd_driver/input.dat: script text executable for ROHF and UHF-B-CCD(T)/cc-pVDZ $^{3}B@@1$ CH2 single-point energy (fzc, MO-basis $\langle ab|cd \rangle$ ), ASCII text data/psi4-1.3.2/tests/pasture-ccsorttransqt2/bccd_driver/output.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/pasture-ccsorttransqt2/ccenergy_driver/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pasture-ccsorttransqt2/ccenergy_driver/input.dat: script text executable for RHF-CCSD 6-31G** all-electron optimization of the H2O molecule, ASCII text data/psi4-1.3.2/tests/pasture-ccsorttransqt2/ccenergy_driver/output.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/pcmsolver/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pcmsolver/ccsd-pte/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pcmsolver/ccsd-pte/input.dat: script text executable for coupled-cluster with PCM, ASCII text data/psi4-1.3.2/tests/pcmsolver/ccsd-pte/output.ref: ASCII text data/psi4-1.3.2/tests/pcmsolver/dft/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pcmsolver/dft/input.dat: script text executable for pcm, ASCII text data/psi4-1.3.2/tests/pcmsolver/dft/output.ref: ASCII text data/psi4-1.3.2/tests/pcmsolver/dipole/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pcmsolver/dipole/input.dat: script text executable for dipole moment for HF and B3LYP in presence of perturbation, ASCII text data/psi4-1.3.2/tests/pcmsolver/dipole/output.ref: ASCII text data/psi4-1.3.2/tests/pcmsolver/opt-fd/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pcmsolver/opt-fd/H2O.mol: ASCII text data/psi4-1.3.2/tests/pcmsolver/opt-fd/input.dat: script text executable for PCM-SCF STO-3G geometry optimization by finite differences, with Z-matrix input, ASCII text data/psi4-1.3.2/tests/pcmsolver/opt-fd/output.ref: ASCII text data/psi4-1.3.2/tests/pcmsolver/opt-fd/pcm-opt.dal: ASCII text data/psi4-1.3.2/tests/pcmsolver/opt-fd/pcm-opt_H2O.out: UTF-8 Unicode text data/psi4-1.3.2/tests/pcmsolver/scf/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pcmsolver/scf/input.dat: script text executable for pcm, ASCII text data/psi4-1.3.2/tests/pcmsolver/scf/output.ref: ASCII text data/psi4-1.3.2/tests/plugins/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/plugins/skeleton/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/plugins/skeletonambit/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/plugins/skeletonaointegrals/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/plugins/skeletondfmp2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/plugins/skeletonmointegrals/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/plugins/skeletonscf/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/plugins/skeletonsointegrals/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/plugins/skeletonwavefunction/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/props1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/props1/input.dat: script text executable for RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation., ASCII text data/psi4-1.3.2/tests/props1/output.ref: ASCII text data/psi4-1.3.2/tests/props2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/props2/input.dat: script text executable for DF-SCF cc-pVDZ of benzene-hydronium ion, scanning the dissociation coordinate with, ASCII text data/psi4-1.3.2/tests/props2/output.ref: ASCII text data/psi4-1.3.2/tests/props3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/props3/input.dat: script text executable for DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials, ASCII text data/psi4-1.3.2/tests/props3/output.ref: ASCII text data/psi4-1.3.2/tests/props4/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/props4/input.dat: script text executable for Electrostatic potential and electric field evaluated on a grid around water., ASCII text data/psi4-1.3.2/tests/props4/output.ref: ASCII text data/psi4-1.3.2/tests/psi4numpy/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/psi4numpy/cphf/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/psi4numpy/cphf/input.py: Python script, ASCII text executable data/psi4-1.3.2/tests/psi4numpy/cphf/output.ref: diff output, ASCII text data/psi4-1.3.2/tests/psi4numpy/dfmp2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/psi4numpy/dfmp2/input.py: script text executable for A simple Psi 4 input script to compute MP2 from a RHF reference, ASCII text data/psi4-1.3.2/tests/psi4numpy/dfmp2/output.ref: ASCII text data/psi4-1.3.2/tests/psi4numpy/fci/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/psi4numpy/fci/input.py: script text executable for coded full CI vs. detci, ASCII text data/psi4-1.3.2/tests/psi4numpy/fci/output.ref: diff output, ASCII text data/psi4-1.3.2/tests/psi4numpy/rhf-gradient/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/psi4numpy/rhf-gradient/input.py: script text executable for rhf gradient code, ASCII text data/psi4-1.3.2/tests/psi4numpy/rhf-gradient/output.ref: ASCII text data/psi4-1.3.2/tests/psi4numpy/rhf-hessian/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/psi4numpy/rhf-hessian/input.py: script text executable for RHF Hessian code, ASCII text data/psi4-1.3.2/tests/psi4numpy/rhf-hessian/output.ref: ASCII text data/psi4-1.3.2/tests/psi4numpy/rhf/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/psi4numpy/rhf/input.py: Python script, ASCII text executable data/psi4-1.3.2/tests/psi4numpy/rhf/output.ref: ASCII text data/psi4-1.3.2/tests/psimrcc-ccsd_t-1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/psimrcc-ccsd_t-1/input.dat: script text executable for Mk-MRCCSD(T) single point. $^1A@@1$ CH2 state described using, ASCII text data/psi4-1.3.2/tests/psimrcc-ccsd_t-1/output.ref: ASCII text data/psi4-1.3.2/tests/psimrcc-ccsd_t-2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/psimrcc-ccsd_t-2/input.dat: script text executable for Mk-MRCCSD(T) single point. $^1A@@1$ CH2 state described using, ASCII text data/psi4-1.3.2/tests/psimrcc-ccsd_t-2/output.ref: ASCII text data/psi4-1.3.2/tests/psimrcc-ccsd_t-3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/psimrcc-ccsd_t-3/input.dat: script text executable for Mk-MRCCSD(T) single point. $^1A@@1$ CH2 state described using, ASCII text data/psi4-1.3.2/tests/psimrcc-ccsd_t-3/output.ref: ASCII text data/psi4-1.3.2/tests/psimrcc-ccsd_t-4/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/psimrcc-ccsd_t-4/input.dat: script text executable for Mk-MRCCSD(T) single point. $^1A@@1$ O$@@3$ state described using, ASCII text data/psi4-1.3.2/tests/psimrcc-ccsd_t-4/output.ref: ASCII text data/psi4-1.3.2/tests/psimrcc-fd-freq1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/psimrcc-fd-freq1/input.dat: script text executable for Mk-MRCCSD single point. $^3 \Sigma ^-$ O2 state described using, ASCII text data/psi4-1.3.2/tests/psimrcc-fd-freq1/output.ref: ASCII text data/psi4-1.3.2/tests/psimrcc-fd-freq2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/psimrcc-fd-freq2/input.dat: script text executable for Mk-MRCCSD frequencies. $^1A@@1$ O$@@3$ state described using, ASCII text data/psi4-1.3.2/tests/psimrcc-fd-freq2/output.ref: ASCII text data/psi4-1.3.2/tests/psimrcc-pt2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/psimrcc-pt2/input.dat: script text executable for Mk-MRPT2 single point. $^1A@@1$ F2 state described using, ASCII text data/psi4-1.3.2/tests/psimrcc-pt2/output.ref: ASCII text data/psi4-1.3.2/tests/psimrcc-sp1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/psimrcc-sp1/input.dat: script text executable for Mk-MRCCSD single point. $^3 \Sigma ^-$ O2 state described using, ASCII text data/psi4-1.3.2/tests/psimrcc-sp1/output.ref: ASCII text data/psi4-1.3.2/tests/psitest.pl: Perl script text executable data/psi4-1.3.2/tests/psithon1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/psithon1/input.dat: script text executable for Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory, ASCII text data/psi4-1.3.2/tests/psithon1/output.ref: ASCII text data/psi4-1.3.2/tests/psithon2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/psithon2/input.dat: script text executable for Accesses basis sets, databases, plugins, and executables in non-install locations, ASCII text data/psi4-1.3.2/tests/psithon2/output.ref: ASCII text data/psi4-1.3.2/tests/psithon2/psiaux1/S33.py: Python script, ASCII text executable data/psi4-1.3.2/tests/psithon2/psiaux1/myccpvdzri.gbs: ASCII text data/psi4-1.3.2/tests/psithon2/psiaux1/myplugin1/__init__.py: Python script, ASCII text executable data/psi4-1.3.2/tests/psithon2/psiaux1/myplugin1/doc.rst: ASCII text data/psi4-1.3.2/tests/psithon2/psiaux1/myplugin1/input.dat: ASCII text data/psi4-1.3.2/tests/psithon2/psiaux1/myplugin1/inputalt.dat: ASCII text data/psi4-1.3.2/tests/psithon2/psiaux1/myplugin1/pymodule.py: Python script, ASCII text executable data/psi4-1.3.2/tests/psithon2/psiaux2/S44.py: Python script, ASCII text executable data/psi4-1.3.2/tests/psithon2/psiaux2/mysto3g.gbs: ASCII text data/psi4-1.3.2/tests/pubchem1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pubchem1/input.dat: script text executable for Benzene vertical singlet-triplet energy difference computation, using the, ASCII text data/psi4-1.3.2/tests/pubchem1/output.ref: ASCII text data/psi4-1.3.2/tests/pubchem2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pubchem2/input.dat: script text executable for Superficial test of PubChem interface, ASCII text data/psi4-1.3.2/tests/pubchem2/output.ref: ASCII text data/psi4-1.3.2/tests/pytest/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pytest/addons.py: Python script, ASCII text executable data/psi4-1.3.2/tests/pytest/conftest.py: Python script, ASCII text executable data/psi4-1.3.2/tests/pytest/data_dft-bench/dft-bench-interaction_output.ref: ASCII text data/psi4-1.3.2/tests/pytest/data_dft-bench/dft-bench-ionization_output.ref: ASCII text data/psi4-1.3.2/tests/pytest/data_dft-bench/dftd3-dft-bench-interaction_output.ref: ASCII text data/psi4-1.3.2/tests/pytest/data_dft-bench/dftd3-dft-bench-ionization_output.ref: ASCII text data/psi4-1.3.2/tests/pytest/data_dft-bench/old_psi4_water_dimer_data.tar: POSIX tar archive (GNU) data/psi4-1.3.2/tests/pytest/data_dft-bench/orca_water_dimer_data.txt: ASCII text data/psi4-1.3.2/tests/pytest/data_dft-bench/qchem_cation_data.tar: POSIX tar archive (GNU) data/psi4-1.3.2/tests/pytest/data_dft-bench/qchem_cation_dsd_data.tar.gz: gzip compressed data, last modified: Wed Apr 4 18:19:46 2018, from Unix, original size modulo 2^32 92160 data/psi4-1.3.2/tests/pytest/data_dft-bench/qchem_water_data.tar: POSIX tar archive (GNU) data/psi4-1.3.2/tests/pytest/data_dft-bench/qchem_water_dimer_data.tar: POSIX tar archive (GNU) data/psi4-1.3.2/tests/pytest/data_vibanalysis/vibanalysis_output.ref: ASCII text data/psi4-1.3.2/tests/pytest/test_aaa_profiling.py: Python script, ASCII text executable data/psi4-1.3.2/tests/pytest/test_addons.py: Python script, ASCII text executable data/psi4-1.3.2/tests/pytest/test_dfjk.py: Python script, ASCII text executable data/psi4-1.3.2/tests/pytest/test_dft_benchmarks.py: Python script, ASCII text executable data/psi4-1.3.2/tests/pytest/test_dftd3.py: Python script, ASCII text executable data/psi4-1.3.2/tests/pytest/test_fcidump_energy.py: Python script, ASCII text executable data/psi4-1.3.2/tests/pytest/test_jkmemory.py: Python script, ASCII text executable data/psi4-1.3.2/tests/pytest/test_matrix.py: Python script, ASCII text executable data/psi4-1.3.2/tests/pytest/test_molecule_to_string.py: Python script, ASCII text executable data/psi4-1.3.2/tests/pytest/test_np_views.py: Python script, ASCII text executable data/psi4-1.3.2/tests/pytest/test_psi4.py: Python script, ASCII text executable data/psi4-1.3.2/tests/pytest/test_qcvars.py: Python script, ASCII text executable data/psi4-1.3.2/tests/pytest/test_solvers.py: Python script, ASCII text executable data/psi4-1.3.2/tests/pytest/test_tdscf_excitations.py: Python script, ASCII text executable data/psi4-1.3.2/tests/pytest/test_tdscf_products.py: Python script, ASCII text executable data/psi4-1.3.2/tests/pytest/test_vector.py: Python script, ASCII text executable data/psi4-1.3.2/tests/pytest/test_vibanalysis.py: Python script, ASCII text executable, with very long lines data/psi4-1.3.2/tests/pytest/utils.py: Python script, ASCII text executable data/psi4-1.3.2/tests/python/3-index-transforms/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/python/3-index-transforms/input.py: Python script, ASCII text executable data/psi4-1.3.2/tests/python/3-index-transforms/output.ref: ASCII text data/psi4-1.3.2/tests/python/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/python/cc54/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/python/cc54/input.py: script text executable for CCSD dipole with user-specified basis set, ASCII text data/psi4-1.3.2/tests/python/cc54/output.ref: diff output, ASCII text data/psi4-1.3.2/tests/python/cc_amps/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/python/cc_amps/input.py: script text executable for API access to CCSD amplitudes, ASCII text data/psi4-1.3.2/tests/python/curve/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/python/curve/input.py: script text executable for PsiAPI scanning a potential energy curve, ASCII text data/psi4-1.3.2/tests/python/curve/output.ref: diff output, ASCII text data/psi4-1.3.2/tests/python/energy/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/python/energy/input.py: script text executable for PsiAPI energy example, ASCII text data/psi4-1.3.2/tests/python/energy/output.ref: diff output, ASCII text data/psi4-1.3.2/tests/python/mints13/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/python/mints13/input.py: Python script, ASCII text executable data/psi4-1.3.2/tests/python/mints2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/python/mints2/input.py: script text executable for A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms, ASCII text data/psi4-1.3.2/tests/python/mints2/output.ref: diff output, ASCII text data/psi4-1.3.2/tests/python/mints9/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/python/mints9/input.py: Python script, ASCII text executable data/psi4-1.3.2/tests/python/mints9/output.ref: ASCII text data/psi4-1.3.2/tests/python/pubchem/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/python/pubchem/input.py: script text executable for PsiAPI pubchem access, ASCII text data/psi4-1.3.2/tests/python/pubchem/output.ref: ASCII text data/psi4-1.3.2/tests/python/tddft/stab.py: Python script, ASCII text executable data/psi4-1.3.2/tests/pywrap-alias/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pywrap-alias/input.dat: script text executable for Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working, ASCII text data/psi4-1.3.2/tests/pywrap-alias/output.ref: ASCII text data/psi4-1.3.2/tests/pywrap-align-chiral/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pywrap-align-chiral/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/pywrap-align-chiral/output.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/pywrap-align/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pywrap-align/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/pywrap-align/output.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/pywrap-all/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pywrap-all/input.dat: script text executable for Intercalls among python wrappers- database, cbs, optimize, energy, etc., ASCII text data/psi4-1.3.2/tests/pywrap-all/output.ref: ASCII text data/psi4-1.3.2/tests/pywrap-basis/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pywrap-basis/input.dat: script text executable for SAPT calculation on bimolecular complex where monomers are unspecified, ASCII text data/psi4-1.3.2/tests/pywrap-basis/output.ref: ASCII text data/psi4-1.3.2/tests/pywrap-bfs/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pywrap-bfs/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/pywrap-bfs/output.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/pywrap-cbs1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pywrap-cbs1/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/pywrap-cbs1/output.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/pywrap-checkrun-convcrit/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pywrap-checkrun-convcrit/input.dat: script text executable for Advanced python example sets different sets of scf/post-scf conv crit, ASCII text data/psi4-1.3.2/tests/pywrap-checkrun-convcrit/output.ref: ASCII text data/psi4-1.3.2/tests/pywrap-checkrun-rhf/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pywrap-checkrun-rhf/NULL: empty data/psi4-1.3.2/tests/pywrap-checkrun-rhf/input.dat: script text executable for This checks that all energy methods can run with, ASCII text data/psi4-1.3.2/tests/pywrap-checkrun-rhf/output.ref: UTF-8 Unicode text data/psi4-1.3.2/tests/pywrap-checkrun-rohf/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pywrap-checkrun-rohf/input.dat: script text executable for This checks that all energy methods can run with, ASCII text data/psi4-1.3.2/tests/pywrap-checkrun-rohf/output.ref: ASCII text data/psi4-1.3.2/tests/pywrap-checkrun-uhf/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pywrap-checkrun-uhf/input.dat: script text executable for This checks that all energy methods can run with, ASCII text data/psi4-1.3.2/tests/pywrap-checkrun-uhf/output.ref: ASCII text data/psi4-1.3.2/tests/pywrap-db1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pywrap-db1/input.dat: script text executable for Database calculation, so no molecule section in input file. Portions of the full, ASCII text data/psi4-1.3.2/tests/pywrap-db1/output.ref: ASCII text data/psi4-1.3.2/tests/pywrap-db2/BASIC-ch4-reagent.in.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/pywrap-db2/BASIC-ch4-reagent.out.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/pywrap-db2/BASIC-master.in.ref: ASCII text data/psi4-1.3.2/tests/pywrap-db2/BASIC-master.out.ref: ASCII text data/psi4-1.3.2/tests/pywrap-db2/BASIC-nh3-reagent.in.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/pywrap-db2/BASIC-nh3-reagent.out.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/pywrap-db2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pywrap-db2/input.dat: script text executable for Database calculation, run in sow/reap mode., ASCII text data/psi4-1.3.2/tests/pywrap-db2/manage.sh: ASCII text data/psi4-1.3.2/tests/pywrap-db2/output.ref: ASCII text data/psi4-1.3.2/tests/pywrap-db2/tests: ASCII text data/psi4-1.3.2/tests/pywrap-db3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pywrap-db3/input.dat: script text executable for Test that Python Molecule class processes geometry like psi4 Molecule class., ASCII text data/psi4-1.3.2/tests/pywrap-db3/output.ref: ASCII text data/psi4-1.3.2/tests/pywrap-freq-e-sowreap/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pywrap-freq-e-sowreap/input.dat: script text executable for Finite difference of energies frequency, run in sow/reap mode., ASCII text data/psi4-1.3.2/tests/pywrap-freq-e-sowreap/manage.sh: ASCII text data/psi4-1.3.2/tests/pywrap-freq-e-sowreap/output.ref: ASCII text data/psi4-1.3.2/tests/pywrap-freq-e-sowreap/tests: ASCII text data/psi4-1.3.2/tests/pywrap-freq-g-sowreap/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pywrap-freq-g-sowreap/input.dat: script text executable for Finite difference of gradients frequency, run in sow/reap mode., ASCII text data/psi4-1.3.2/tests/pywrap-freq-g-sowreap/manage.sh: ASCII text data/psi4-1.3.2/tests/pywrap-freq-g-sowreap/output.ref: ASCII text data/psi4-1.3.2/tests/pywrap-freq-g-sowreap/tests: ASCII text data/psi4-1.3.2/tests/pywrap-molecule/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pywrap-molecule/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/pywrap-molecule/output.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/pywrap-opt-sowreap/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/pywrap-opt-sowreap/OPT-master.ref: Python script, ASCII text executable data/psi4-1.3.2/tests/pywrap-opt-sowreap/input.dat: script text executable for Finite difference optimization, run in sow/reap mode., ASCII text data/psi4-1.3.2/tests/pywrap-opt-sowreap/manage.sh: ASCII text data/psi4-1.3.2/tests/pywrap-opt-sowreap/output.ref: ASCII text data/psi4-1.3.2/tests/pywrap-opt-sowreap/tests: ASCII text data/psi4-1.3.2/tests/rasci-c2-active/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/rasci-c2-active/input.dat: script text executable for 6-31G* C2 Test RASCI Energy Point, testing two different ways of, ASCII text data/psi4-1.3.2/tests/rasci-c2-active/output.ref: ASCII text data/psi4-1.3.2/tests/rasci-h2o/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/rasci-h2o/input.dat: script text executable for RASCI/6-31G** H2O Energy Point, ASCII text data/psi4-1.3.2/tests/rasci-h2o/output.ref: ASCII text data/psi4-1.3.2/tests/rasci-ne/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/rasci-ne/input.dat: script text executable for Ne atom RASCI/cc-pVQZ , ASCII text data/psi4-1.3.2/tests/rasci-ne/output.ref: ASCII text data/psi4-1.3.2/tests/rasscf-sp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/rasscf-sp/input.dat: script text executable for 6-31G** H2O Test RASSCF Energy Point, ASCII text data/psi4-1.3.2/tests/rasscf-sp/output.ref: ASCII text data/psi4-1.3.2/tests/sad1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/sad1/input.dat: script text executable for Test of the superposition of atomic densities (SAD) guess, using a highly distorted water, ASCII text data/psi4-1.3.2/tests/sad1/output.ref: ASCII text data/psi4-1.3.2/tests/sapt-compare/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/sapt-compare/input.dat: script text executable for SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF, ASCII text data/psi4-1.3.2/tests/sapt-compare/output.ref: ASCII text data/psi4-1.3.2/tests/sapt-dft-api/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/sapt-dft-api/input.dat: script text executable for SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms., ASCII text data/psi4-1.3.2/tests/sapt-dft-api/output.ref: ASCII text data/psi4-1.3.2/tests/sapt-dft-lrc/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/sapt-dft-lrc/input.dat: script text executable for SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms., ASCII text data/psi4-1.3.2/tests/sapt-dft-lrc/output.ref: ASCII text data/psi4-1.3.2/tests/sapt-dft1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/sapt-dft1/input.dat: script text executable for SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms., ASCII text data/psi4-1.3.2/tests/sapt-dft1/output.ref: ASCII text data/psi4-1.3.2/tests/sapt-dft2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/sapt-dft2/input.dat: script text executable for SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy., ASCII text data/psi4-1.3.2/tests/sapt-dft2/output.ref: ASCII text data/psi4-1.3.2/tests/sapt-ecp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/sapt-ecp/input.dat: script text executable for sapt0 of charged system in ECP basis set, ASCII text data/psi4-1.3.2/tests/sapt-ecp/output.ref: ASCII text data/psi4-1.3.2/tests/sapt-exch-ind-inf/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/sapt-exch-ind-inf/input.dat: script text executable for SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms., ASCII text data/psi4-1.3.2/tests/sapt-sf1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/sapt-sf1/input.dat: script text executable for Tests the Psi4 SF-SAPT code, ASCII text data/psi4-1.3.2/tests/sapt-sf1/output.ref: ASCII text data/psi4-1.3.2/tests/sapt1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/sapt1/input.dat: script text executable for SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF, ASCII text data/psi4-1.3.2/tests/sapt1/output.ref: ASCII text data/psi4-1.3.2/tests/sapt2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/sapt2/input.dat: script text executable for SAPT0 aug-cc-pVDZ computation of the benzene-methane interaction energy,, ASCII text data/psi4-1.3.2/tests/sapt2/output.ref: ASCII text data/psi4-1.3.2/tests/sapt3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/sapt3/input.dat: script text executable for SAPT2+3(CCD) aug-cc-pVDZ+midbond computation of the water dimer interaction energy, , ASCII text data/psi4-1.3.2/tests/sapt3/output.ref: ASCII text data/psi4-1.3.2/tests/sapt4/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/sapt4/input.dat: script text executable for SAPT2+(3) aug-cc-pVDZ computation of the formamide dimer interaction, ASCII text data/psi4-1.3.2/tests/sapt4/output.ref: ASCII text data/psi4-1.3.2/tests/sapt5/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/sapt5/input.dat: script text executable for SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water, ASCII text data/psi4-1.3.2/tests/sapt5/output.ref: ASCII text data/psi4-1.3.2/tests/sapt6/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/sapt6/input.dat: script text executable for checks that all SAPT physical components (elst, exch, indc, disp) and, ASCII text data/psi4-1.3.2/tests/sapt6/output.ref: ASCII text data/psi4-1.3.2/tests/sapt7/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/sapt7/input.dat: script text executable for SAPT0 open-shell computation of H2O-HO2 interaction energy, ASCII text data/psi4-1.3.2/tests/sapt7/output.ref: UTF-8 Unicode text data/psi4-1.3.2/tests/sapt8/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/sapt8/input.dat: script text executable for SAPT0(ROHF) open-shell computation of CN - Ne interaction energy, ASCII text data/psi4-1.3.2/tests/sapt8/output.ref: UTF-8 Unicode text data/psi4-1.3.2/tests/scf-bs/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/scf-bs/input.dat: script text executable for UHF and broken-symmetry UHF energy for molecular hydrogen., ASCII text data/psi4-1.3.2/tests/scf-bs/output.ref: ASCII text data/psi4-1.3.2/tests/scf-bz2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/scf-bz2/input.dat: script text executable for Benzene Dimer Out-of-Core HF/cc-pVDZ, ASCII text data/psi4-1.3.2/tests/scf-bz2/output.ref: ASCII text data/psi4-1.3.2/tests/scf-coverage/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/scf-coverage/input.dat: script text executable for Lithium test for coverage , ASCII text data/psi4-1.3.2/tests/scf-coverage/output.ref: ASCII text data/psi4-1.3.2/tests/scf-dipder/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/scf-dipder/input.dat: script text executable for Test SCF dipole derivatives against old Psi3 reference values, ASCII text data/psi4-1.3.2/tests/scf-dipder/output.ref: ASCII text data/psi4-1.3.2/tests/scf-ecp/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/scf-ecp/input.dat: script text executable for Water-Argon complex with ECP present; check of energies and forces., ASCII text data/psi4-1.3.2/tests/scf-ecp/output.ref: ASCII text data/psi4-1.3.2/tests/scf-freq1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/scf-freq1/input.dat: script text executable for Analytic vs. finite difference DF-SCF frequency test for water., ASCII text data/psi4-1.3.2/tests/scf-freq1/output.ref: ASCII text data/psi4-1.3.2/tests/scf-guess-read1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/scf-guess-read1/input.dat: script text executable for Sample UHF/cc-pVDZ H2O computation on a doublet cation, using , ASCII text data/psi4-1.3.2/tests/scf-guess-read1/output.ref: ASCII text data/psi4-1.3.2/tests/scf-guess-read2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/scf-guess-read2/input.dat: script text executable for Test if the the guess read in the same basis converges. , ASCII text data/psi4-1.3.2/tests/scf-guess-read2/output.ref: ASCII text data/psi4-1.3.2/tests/scf-guess/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/scf-guess/input.dat: script text executable for Test initial SCF guesses on FH and FH+ in cc-pVTZ basis, ASCII text data/psi4-1.3.2/tests/scf-guess/output.ref: ASCII text data/psi4-1.3.2/tests/scf-hess1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/scf-hess1/input.dat: script text executable for RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values., ASCII text data/psi4-1.3.2/tests/scf-hess1/output.ref: ASCII text data/psi4-1.3.2/tests/scf-occ/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/scf-occ/input.dat: script text executable for force occupations in scf, ASCII text data/psi4-1.3.2/tests/scf-occ/output.ref: ASCII text data/psi4-1.3.2/tests/scf-property/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/scf-property/grid.dat: ASCII text data/psi4-1.3.2/tests/scf-property/grid_esp.ref: ASCII text data/psi4-1.3.2/tests/scf-property/grid_field.ref: ASCII text data/psi4-1.3.2/tests/scf-property/input.dat: script text executable for UFH and B3LYP cc-pVQZ properties for the CH2 molecule., ASCII text data/psi4-1.3.2/tests/scf-property/output.ref: ASCII text data/psi4-1.3.2/tests/scf-response1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/scf-response1/input.dat: script text executable for Compute the dipole, quadrupole, and traceless quadrupoles for water., ASCII text data/psi4-1.3.2/tests/scf-response1/output.ref: ASCII text data/psi4-1.3.2/tests/scf-upcast-custom-basis/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/scf-upcast-custom-basis/input.dat: script text executable for test scf castup with custom basis sets, ASCII text data/psi4-1.3.2/tests/scf-upcast-custom-basis/output.ref: ASCII text data/psi4-1.3.2/tests/scf1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/scf1/input.dat: script text executable for RHF cc-pVQZ energy for the BH molecule, with Cartesian input., ASCII text data/psi4-1.3.2/tests/scf1/output.ref: ASCII text data/psi4-1.3.2/tests/scf11-freq-from-energies/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/scf11-freq-from-energies/hacky.input.dat: script text executable for Test frequencies by finite differences of energies for planar C4NH4 TS, ASCII text data/psi4-1.3.2/tests/scf11-freq-from-energies/input.dat: script text executable for Test frequencies by finite differences of energies for planar C4NH4 TS, ASCII text data/psi4-1.3.2/tests/scf11-freq-from-energies/output.ref: ASCII text data/psi4-1.3.2/tests/scf2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/scf2/input.dat: Python script, ASCII text executable data/psi4-1.3.2/tests/scf2/output.ref: ASCII text data/psi4-1.3.2/tests/scf3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/scf3/input.dat: script text executable for File retention, docc, socc, and bond distances specified explicitly., ASCII text data/psi4-1.3.2/tests/scf3/output.ref: ASCII text data/psi4-1.3.2/tests/scf4/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/scf4/input.dat: script text executable for RHF cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates, ASCII text data/psi4-1.3.2/tests/scf4/output.ref: ASCII text data/psi4-1.3.2/tests/scf5/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/scf5/input.dat: script text executable for Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set., ASCII text data/psi4-1.3.2/tests/scf5/output.ref: ASCII text data/psi4-1.3.2/tests/scf6/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/scf6/input.dat: script text executable for Tests RHF/ROHF/UHF SCF gradients, ASCII text data/psi4-1.3.2/tests/scf6/output.ref: ASCII text data/psi4-1.3.2/tests/scf7/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/scf7/input.dat: script text executable for Tests SCF gradient in the presence of a dipole field, ASCII text data/psi4-1.3.2/tests/scf7/output.ref: ASCII text data/psi4-1.3.2/tests/serial-wfn/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/serial-wfn/input.dat: script text executable for A simple hf/cc-pvdz water calculation. The resulting wavefunction is written to a file, and then a new wavefunction is generate, ASCII text data/psi4-1.3.2/tests/simint/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/simint/mp2-module/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/simint/mp2-module/input.dat: script text executable for OMP2 cc-pVDZ energy for the H2O molecule and using SIMINT integrals., ASCII text data/psi4-1.3.2/tests/simint/mp2-module/output.ref: ASCII text data/psi4-1.3.2/tests/simint/scf5/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/simint/scf5/input.dat: script text executable for Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set and using , ASCII text data/psi4-1.3.2/tests/simint/scf5/output.ref: ASCII text data/psi4-1.3.2/tests/snsmp2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/snsmp2/cc-cc/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/snsmp2/cc-cc/input.dat: script text executable for sns-mp2 on ethane dimer, ASCII text data/psi4-1.3.2/tests/snsmp2/cc-cc/output.ref: ASCII text data/psi4-1.3.2/tests/snsmp2/cf-o/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/snsmp2/cf-o/input.dat: script text executable for snsmp2 on fluoromethane-water, ASCII text data/psi4-1.3.2/tests/snsmp2/cf-o/output.ref: ASCII text data/psi4-1.3.2/tests/snsmp2/he-he/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/snsmp2/he-he/input.dat: script text executable for sns-mp2 on helium dimer, ASCII text data/psi4-1.3.2/tests/snsmp2/he-he/output.ref: ASCII text data/psi4-1.3.2/tests/soscf-dft/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/soscf-dft/input.dat: script text executable for Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices, ASCII text data/psi4-1.3.2/tests/soscf-dft/output.ref: ASCII text data/psi4-1.3.2/tests/soscf-large/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/soscf-large/input.dat: script text executable for Second-order SCF convergnece: Benzene, ASCII text data/psi4-1.3.2/tests/soscf-large/output.ref: ASCII text data/psi4-1.3.2/tests/soscf-ref/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/soscf-ref/input.dat: script text executable for Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices, ASCII text data/psi4-1.3.2/tests/soscf-ref/output.ref: ASCII text data/psi4-1.3.2/tests/stability1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/stability1/input.dat: script text executable for UHF->UHF stability analysis test for BH with cc-pVDZ, ASCII text data/psi4-1.3.2/tests/stability1/output.ref: UTF-8 Unicode text data/psi4-1.3.2/tests/stability2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/stability2/input.dat: script text executable for ROHF stability analysis check for CN with cc-pVDZ., ASCII text data/psi4-1.3.2/tests/stability2/output.ref: ASCII text data/psi4-1.3.2/tests/tu1-h2o-energy/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/tu1-h2o-energy/input.dat: ASCII text data/psi4-1.3.2/tests/tu1-h2o-energy/output.ref: ASCII text data/psi4-1.3.2/tests/tu2-ch2-energy/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/tu2-ch2-energy/input.dat: script text executable for Sample UHF/6-31G** CH2 computation, ASCII text data/psi4-1.3.2/tests/tu2-ch2-energy/output.ref: ASCII text data/psi4-1.3.2/tests/tu3-h2o-opt/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/tu3-h2o-opt/input.dat: script text executable for Optimize H2O HF/cc-pVDZ, ASCII text data/psi4-1.3.2/tests/tu3-h2o-opt/output.ref: ASCII text data/psi4-1.3.2/tests/tu4-h2o-freq/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/tu4-h2o-freq/input.dat: script text executable for Optimization followed by frequencies H2O HF/cc-pVDZ, ASCII text data/psi4-1.3.2/tests/tu4-h2o-freq/output.ref: ASCII text data/psi4-1.3.2/tests/tu5-sapt/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/tu5-sapt/input.dat: script text executable for Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene),, ASCII text data/psi4-1.3.2/tests/tu5-sapt/output.ref: ASCII text data/psi4-1.3.2/tests/tu6-cp-ne2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/tu6-cp-ne2/input.dat: script text executable for Example potential energy surface scan and CP-correction for Ne2, ASCII text data/psi4-1.3.2/tests/tu6-cp-ne2/output.ref: ASCII text data/psi4-1.3.2/tests/v2rdm_casscf/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/v2rdm_casscf/v2rdm1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/v2rdm_casscf/v2rdm1/input.dat: script text executable for cc-pvdz N2 (6,6) active space Test DQG, ASCII text data/psi4-1.3.2/tests/v2rdm_casscf/v2rdm1/output.ref: ASCII text data/psi4-1.3.2/tests/v2rdm_casscf/v2rdm2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/v2rdm_casscf/v2rdm2/input.dat: script text executable for cc-pvdz N2 (6,6) active space Test DQG, ASCII text data/psi4-1.3.2/tests/v2rdm_casscf/v2rdm2/output.ref: ASCII text data/psi4-1.3.2/tests/v2rdm_casscf/v2rdm3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/v2rdm_casscf/v2rdm3/input.dat: script text executable for H3 / cc-pvdz / D+D3 vs full CI, scf_type = PK, ASCII text data/psi4-1.3.2/tests/v2rdm_casscf/v2rdm3/output.ref: ASCII text data/psi4-1.3.2/tests/v2rdm_casscf/v2rdm4/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/v2rdm_casscf/v2rdm4/input.dat: script text executable for v2rdm_casscf 1,4-phenylenedinitrene/(10,10)/cc-pVDZ, ASCII text data/psi4-1.3.2/tests/v2rdm_casscf/v2rdm4/output.ref: ASCII text data/psi4-1.3.2/tests/v2rdm_casscf/v2rdm5/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/v2rdm_casscf/v2rdm5/input.dat: script text executable for cc-pvdz N2 (6,6) active space Test DQG, ASCII text data/psi4-1.3.2/tests/v2rdm_casscf/v2rdm5/output.ref: ASCII text data/psi4-1.3.2/tests/v2rdm_casscf/v2rdm6/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/v2rdm_casscf/v2rdm6/input.dat: script text executable for cc-pvdz N2 (6,6) active space Test DQG, ASCII text data/psi4-1.3.2/tests/v2rdm_casscf/v2rdm6/output.ref: ASCII text data/psi4-1.3.2/tests/v2rdm_casscf/v2rdm7/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/v2rdm_casscf/v2rdm7/input.dat: script text executable for STO-3g benzene (6,6) guess orbital rotation test DQG, ASCII text data/psi4-1.3.2/tests/v2rdm_casscf/v2rdm7/output.ref: ASCII text data/psi4-1.3.2/tests/x2c1/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/x2c1/input.dat: script text executable for Test of SFX2C-1e on water uncontracted cc-pVDZ-DK, ASCII text data/psi4-1.3.2/tests/x2c1/output.ref: ASCII text data/psi4-1.3.2/tests/x2c2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/x2c2/input.dat: script text executable for Test of SFX2C-1e on Water cc-pVDZ-DK. In this test the Dirac, ASCII text data/psi4-1.3.2/tests/x2c2/output.ref: ASCII text data/psi4-1.3.2/tests/x2c3/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/x2c3/input.dat: script text executable for Test of SFX2C-1e on Water uncontracted cc-pVDZ, ASCII text data/psi4-1.3.2/tests/x2c3/output.ref: ASCII text data/psi4-1.3.2/tests/zaptn-nh2/CMakeLists.txt: ASCII text data/psi4-1.3.2/tests/zaptn-nh2/input.dat: script text executable for ZAPT(n)/6-31G NH2 Energy Point, with n=2-25, ASCII text data/psi4-1.3.2/tests/zaptn-nh2/output.ref: ASCII text data/psi4-1.3.2/tests/runtest.py: Python script, ASCII text executable data/psi4-1.3.2/debian/changelog: ASCII text data/psi4-1.3.2/debian/clean: ASCII text data/psi4-1.3.2/debian/compat: ASCII text data/psi4-1.3.2/debian/control: ASCII text data/psi4-1.3.2/debian/copyright: ASCII text data/psi4-1.3.2/debian/patches/gau2grid_2_support.patch: unified diff output, ASCII text data/psi4-1.3.2/debian/patches/libint_external.patch: unified diff output, ASCII text data/psi4-1.3.2/debian/patches/libxc_external.patch: unified diff output, ASCII text data/psi4-1.3.2/debian/patches/relax_external_cmake_requirements.patch: unified diff output, ASCII text data/psi4-1.3.2/debian/patches/runtests_python3.patch: unified diff output, ASCII text data/psi4-1.3.2/debian/patches/series: ASCII text data/psi4-1.3.2/debian/patches/verbose_makefile.patch: unified diff output, ASCII text data/psi4-1.3.2/debian/psi4-data.dirs: ASCII text data/psi4-1.3.2/debian/psi4-data.install: ASCII text data/psi4-1.3.2/debian/psi4.dirs: ASCII text data/psi4-1.3.2/debian/psi4.install: ASCII text data/psi4-1.3.2/debian/rules: a /usr/bin/make -f script, ASCII text executable data/psi4-1.3.2/debian/source/format: ASCII text data/psi4-1.3.2/debian/tests/control: ASCII text data/psi4-1.3.2/debian/tests/testsuite.sh: Bourne-Again shell script, ASCII text executable data/psi4-1.3.2/debian/upstream/metadata: UTF-8 Unicode text, with very long lines data/psi4-1.3.2/debian/watch: ASCII text data/psi4-1.3.2/.pc/.version: ASCII text data/psi4-1.3.2/.pc/.quilt_patches: ASCII text data/psi4-1.3.2/.pc/.quilt_series: ASCII text data/psi4-1.3.2/.pc/applied-patches: ASCII text data/psi4-1.3.2/.pc/verbose_makefile.patch/CMakeLists.txt: ASCII text, with very long lines data/psi4-1.3.2/.pc/runtests_python3.patch/tests/runtest.py: Python script, ASCII text executable data/psi4-1.3.2/.pc/relax_external_cmake_requirements.patch/external/upstream/pybind11/CMakeLists.txt: ASCII text data/psi4-1.3.2/.pc/relax_external_cmake_requirements.patch/psi4/CMakeLists.txt: ASCII text data/psi4-1.3.2/.pc/libxc_external.patch/CMakeLists.txt: ASCII text, with very long lines data/psi4-1.3.2/.pc/libxc_external.patch/external/upstream/CMakeLists.txt: ASCII text data/psi4-1.3.2/.pc/libxc_external.patch/psi4/CMakeLists.txt: ASCII text data/psi4-1.3.2/.pc/libxc_external.patch/psi4/driver/procrouting/dft/dh_functionals.py: ASCII text data/psi4-1.3.2/.pc/libxc_external.patch/psi4/driver/procrouting/dft/hyb_functionals.py: ASCII text data/psi4-1.3.2/.pc/libxc_external.patch/psi4/src/psi4/libfunctional/LibXCfunctional.cc: C++ source, ASCII text data/psi4-1.3.2/.pc/libxc_external.patch/tests/dft-smoke/input.dat: script text executable for DFT Functional Smoke Test, ASCII text data/psi4-1.3.2/.pc/libint_external.patch/CMakeLists.txt: ASCII text, with very long lines data/psi4-1.3.2/.pc/libint_external.patch/external/upstream/CMakeLists.txt: ASCII text data/psi4-1.3.2/.pc/libint_external.patch/psi4/CMakeLists.txt: ASCII text data/psi4-1.3.2/.pc/gau2grid_2_support.patch/external/upstream/gau2grid/CMakeLists.txt: ASCII text data/psi4-1.3.2/.pc/gau2grid_2_support.patch/psi4/src/psi4/libfock/points.cc: C++ source, ASCII text data/psi4-1.3.2/.pc/gau2grid_2_support.patch/psi4/CMakeLists.txt: ASCII text data/psi4-1.3.2/CMakeLists.txt: ASCII text, with very long lines