data/votca-xtp-1.6.2/.clang-format: ASCII text data/votca-xtp-1.6.2/.codecov.yml: ASCII text data/votca-xtp-1.6.2/.github/workflows/changelog.yml: ASCII text data/votca-xtp-1.6.2/.github/workflows/continuous-integration-workflow.yml: ASCII text data/votca-xtp-1.6.2/.github/workflows/create-pr.yml: ASCII text data/votca-xtp-1.6.2/.github/workflows/create-release.yml: ASCII text data/votca-xtp-1.6.2/.github/workflows/format.yml: ASCII text data/votca-xtp-1.6.2/.github/workflows/forward-to-votca.yml: ASCII text data/votca-xtp-1.6.2/.gitignore: ASCII text data/votca-xtp-1.6.2/.gitlab-ci.yml: ASCII text data/votca-xtp-1.6.2/CHANGELOG.md: ASCII text data/votca-xtp-1.6.2/CMakeLists.txt: ASCII text data/votca-xtp-1.6.2/CMakeModules/FindLIBXC.cmake: C source, ASCII text data/votca-xtp-1.6.2/CMakeModules/gitscript.cmake: ASCII text data/votca-xtp-1.6.2/CMakeModules/gitversion.cmake: ASCII text data/votca-xtp-1.6.2/CODE_OF_CONDUCT.md: ASCII text data/votca-xtp-1.6.2/LICENSE.md: ASCII text data/votca-xtp-1.6.2/NOTICE: ASCII text data/votca-xtp-1.6.2/README.md: UTF-8 Unicode text data/votca-xtp-1.6.2/include/votca/xtp/CMakeLists.txt: ASCII text data/votca-xtp-1.6.2/include/votca/xtp/ERIs.h: C++ source, ASCII text, with CRLF line terminators data/votca-xtp-1.6.2/include/votca/xtp/IndexParser.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/adiis.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/adiis_costfunction.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/amplitude_integration.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/aobasis.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/aomatrix.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/aomatrix3d.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/aopotential.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/aoshell.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/aotransform.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/atom.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/atomcontainer.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/basisset.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/bfgs-trm.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/bse.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/bse_operator.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/bse_population.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/bsecoupling.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/bseoperator_btda.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/calculatorfactory.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/chargecarrier.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/checkpoint.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/checkpoint_utils.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/checkpointreader.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/checkpointtable.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/checkpointwriter.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/classicalsegment.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/convergenceacc.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/couplingbase.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/cubefile_writer.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/cudamatrix.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/cudapipeline.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/davidsonsolver.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/density_integration.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/dftcoupling.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/dftengine.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/diis.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/dipoledipoleinteraction.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/ecpaobasis.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/ecpaoshell.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/ecpbasisset.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/eeinteractor.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/eigen.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/energy_costfunction.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/energy_terms.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/esp2multipole.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/espfit.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/extractorfactory.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/filterfactory.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/forces.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/fourcenter.h: C++ source, ASCII text, with CRLF line terminators data/votca-xtp-1.6.2/include/votca/xtp/geometry_optimization.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/glink.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/gnode.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/grid.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/grid_containers.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/gridbox.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/gw.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/gwbse.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/gwbseengine.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/gyration.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/hist.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/huffmantree.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/job.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/jobapplication.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/jobcalculator.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/jobcalculatorfactory.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/jobtopology.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/kmccalculator.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/logger.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/matrixfreeoperator.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/md2qmengine.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/mmregion.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/nbo.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/newton_rapson.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/optimiser_costfunction.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/orbitals.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/paircalculator.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/parallelxjobcalc.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/polarregion.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/polarsite.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/populationanalysis.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/ppm.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/progressobserver.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/qmatom.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/qmcalculator.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/qmfragment.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/qmmolecule.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/qmnblist.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/qmpackage.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/qmpackagefactory.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/qmpair.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/qmregion.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/qmstate.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/qmthread.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/qmtool.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/radial_euler_maclaurin_rule.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/rate_engine.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/region.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/regular_grid.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/rpa.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/segid.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/segment.h: C++ source, UTF-8 Unicode text data/votca-xtp-1.6.2/include/votca/xtp/segmentmapper.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/sigma_base.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/sigma_exact.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/sigma_ppm.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/sphere_lebedev_rule.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/stateapplication.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/statefilter_base.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/statesaver.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/statetracker.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/staticregion.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/staticsite.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/symmetric_matrix.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/threecenter.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/toolfactory.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/topology.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/trustregion.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/vc2index.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/version.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/votca_config.h.in: C source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/vxc_functionals.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/vxc_grid.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/vxc_potential.h: C++ source, ASCII text data/votca-xtp-1.6.2/include/votca/xtp/xtpapplication.h: C++ source, ASCII text data/votca-xtp-1.6.2/scripts/CMakeLists.txt: ASCII text data/votca-xtp-1.6.2/scripts/xtp_basisset.in: Python script, ASCII text executable, with very long lines data/votca-xtp-1.6.2/scripts/xtp_makeauxbasis.in: Python script, ASCII text executable data/votca-xtp-1.6.2/scripts/xtp_update_mapfile.in: Python script, ASCII text executable data/votca-xtp-1.6.2/share/CMakeLists.txt: ASCII text data/votca-xtp-1.6.2/share/basis_sets/3-21G.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/6-311++G(2p,2d).xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/6-311++G.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/6-311+G(2d,p).xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/6-311+G(2d,p).xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/6-311+G**.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/6-311G.xml: ASCII text data/votca-xtp-1.6.2/share/basis_sets/6-31G**.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/6-31G.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/6-31G.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/CMakeLists.txt: ASCII text data/votca-xtp-1.6.2/share/basis_sets/Weigend_coulomb_fitting.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/ahlrichs_coulomb_fitting.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/aug-cc-pvdz.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/aug-cc-pvqz.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/aug-cc-pvtz.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/aux-aug-cc-pvdz.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/aux-aug-cc-pvqz.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/aux-aug-cc-pvtz.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/aux-cc-pv5z.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/aux-cc-pvdz.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/aux-cc-pvqz.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/aux-cc-pvtz.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/aux-def2-qzvp.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/aux-def2-qzvpp.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/aux-def2-qzvppd.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/aux-def2-sv(p).xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/aux-def2-svp.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/aux-def2-svpd.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/aux-def2-tzvp.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/aux-def2-tzvpd.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/aux-def2-tzvpp.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/aux-def2-tzvppd.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/aux-ubecppol.xml: ASCII text data/votca-xtp-1.6.2/share/basis_sets/aux-ubecppol_0.2.xml: ASCII text data/votca-xtp-1.6.2/share/basis_sets/cc-pvdz.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/cc-pvqz.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/cc-pvtz.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/def2-qzvp.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/def2-qzvpd.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/def2-qzvpp.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/def2-qzvppd.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/def2-sv(p).xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/def2-svp.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/def2-svpd.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/def2-tzvp.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/def2-tzvpd.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/def2-tzvpp.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/def2-tzvppd.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/optaux-aug-cc-pvdz.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/optaux-aug-cc-pvqz.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/optaux-aug-cc-pvtz.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/basis_sets/ubecp.xml: ASCII text data/votca-xtp-1.6.2/share/basis_sets/ubecppol.xml: ASCII text data/votca-xtp-1.6.2/share/basis_sets/ubecppoldiff.xml: ASCII text data/votca-xtp-1.6.2/share/basis_sets/ubecppoldiff_s.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/benchmark/CMakeLists.txt: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/acetamide.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/acetone.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/benzoquinone.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/formaldehyde.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/formamide.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/aldehydes_ketones_and_amides/propanamide.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/benzene.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/furan.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/imidazole.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/naphthalene.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrazine.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyridazine.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyridine.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrimidine.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrrole.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/tetrazine.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/triazine.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/nucleobases/adenine.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/nucleobases/cytosine.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/nucleobases/thymine.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/nucleobases/uracil.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/butadiene.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/cyclopentadiene.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/cyclopropene.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/ethene.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/hexatriene.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/norbornadiene.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/octatetraene.xyz: ASCII text data/votca-xtp-1.6.2/share/benchmark/dftgwbse.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/benchmark/gwbse.xml: ASCII text data/votca-xtp-1.6.2/share/benchmark/xtp_benchmark.in: Python script, ASCII text executable data/votca-xtp-1.6.2/share/benchmark/xtpdft.xml: ASCII text data/votca-xtp-1.6.2/share/ecps/CMakeLists.txt: ASCII text data/votca-xtp-1.6.2/share/ecps/CRENBL_ECP.xml: ASCII text, with CRLF line terminators data/votca-xtp-1.6.2/share/ecps/ECP2SDF.xml: ASCII text, with CRLF line terminators data/votca-xtp-1.6.2/share/ecps/SBKJC_ECP.xml: ASCII text, with CRLF line terminators data/votca-xtp-1.6.2/share/ecps/corelevels.xml: ASCII text data/votca-xtp-1.6.2/share/ecps/ecp.xml: ASCII text data/votca-xtp-1.6.2/share/man/CMakeLists.txt: ASCII text data/votca-xtp-1.6.2/share/packages/CMakeLists.txt: ASCII text data/votca-xtp-1.6.2/share/packages/bsecoupling.xml: ASCII text data/votca-xtp-1.6.2/share/packages/esp2multipole.xml: ASCII text data/votca-xtp-1.6.2/share/packages/gaussian.xml: ASCII text data/votca-xtp-1.6.2/share/packages/gaussian_iqm_pair.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/packages/gwbse.xml: ASCII text data/votca-xtp-1.6.2/share/packages/gwbse_iqm_pair.xml: ASCII text data/votca-xtp-1.6.2/share/packages/nwchem.xml: ASCII text data/votca-xtp-1.6.2/share/packages/orca.xml: ASCII text data/votca-xtp-1.6.2/share/packages/orca_iqm_pair.xml: ASCII text data/votca-xtp-1.6.2/share/packages/polar.xml: ASCII text data/votca-xtp-1.6.2/share/packages/xtpdft.xml: ASCII text data/votca-xtp-1.6.2/share/xtp/xml/CMakeLists.txt: ASCII text data/votca-xtp-1.6.2/share/xtp/xml/apdft.xml: ASCII text data/votca-xtp-1.6.2/share/xtp/xml/coupling.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/xtp/xml/dftgwbse.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/xtp/xml/eanalyze.xml: ASCII text data/votca-xtp-1.6.2/share/xtp/xml/einternal.xml: ASCII text data/votca-xtp-1.6.2/share/xtp/xml/eqm.xml: ASCII text data/votca-xtp-1.6.2/share/xtp/xml/excitoncoupling.xml: ASCII text data/votca-xtp-1.6.2/share/xtp/xml/gencube.xml: ASCII text data/votca-xtp-1.6.2/share/xtp/xml/ianalyze.xml: ASCII text data/votca-xtp-1.6.2/share/xtp/xml/iexcitoncl.xml: ASCII text data/votca-xtp-1.6.2/share/xtp/xml/iimport.xml: ASCII text data/votca-xtp-1.6.2/share/xtp/xml/iqm.xml: ASCII text data/votca-xtp-1.6.2/share/xtp/xml/kmclifetime.xml: ASCII text data/votca-xtp-1.6.2/share/xtp/xml/kmcmultiple.xml: ASCII text, with very long lines data/votca-xtp-1.6.2/share/xtp/xml/log2mps.xml: ASCII text data/votca-xtp-1.6.2/share/xtp/xml/map.xml: ASCII text data/votca-xtp-1.6.2/share/xtp/xml/mapchecker.xml: ASCII text data/votca-xtp-1.6.2/share/xtp/xml/molpol.xml: ASCII text data/votca-xtp-1.6.2/share/xtp/xml/neighborlist.xml: ASCII text data/votca-xtp-1.6.2/share/xtp/xml/options.xml: ASCII text data/votca-xtp-1.6.2/share/xtp/xml/partialcharges.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/xtp/xml/qmmm.xml: ASCII text data/votca-xtp-1.6.2/share/xtp/xml/sandbox.xml: ASCII text data/votca-xtp-1.6.2/share/xtp/xml/spectrum.xml: exported SGML document, ASCII text data/votca-xtp-1.6.2/share/xtp/xml/vaverage.xml: ASCII text data/votca-xtp-1.6.2/src/CMakeLists.txt: ASCII text data/votca-xtp-1.6.2/src/libxtp/CMakeLists.txt: ASCII text data/votca-xtp-1.6.2/src/libxtp/IndexParser.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/aobasis.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/aomatrices/aocoulomb.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/aomatrices/aodipole.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/aomatrices/aoecp.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/aomatrices/aokinetic.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/aomatrices/aomatrix.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/aomatrices/aomatrix3d.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/aomatrices/aomomentum.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/aomatrices/aomultipole.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/aomatrices/aooverlap.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/aomatrices/aoplanewave.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/aomatrices/aopotential.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/aomatrices/aotransform.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/aoshell.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/atom.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/basisset.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/bfgs-trm.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/bsecoupling.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/calculators/eanalyze.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/calculators/eanalyze.h: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/calculators/einternal.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/calculators/einternal.h: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/calculators/ianalyze.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/calculators/ianalyze.h: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/calculators/kmclifetime.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/calculators/kmclifetime.h: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/calculators/kmcmultiple.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/calculators/kmcmultiple.h: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/calculators/mapchecker.h: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/calculators/neighborlist.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/calculators/neighborlist.h: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/calculators/vaverage.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/calculators/vaverage.h: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/checkpoint.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/classicalsegment.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/couplingbase.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/cubefile_writer.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/cudamatrix.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/cudapipeline.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/davidsonsolver.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/dftcoupling.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/dftengine/ERIs.cc: C++ source, UTF-8 Unicode text, with CRLF line terminators data/votca-xtp-1.6.2/src/libxtp/dftengine/adiis.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/dftengine/convergenceacc.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/dftengine/dftengine.cc: C++ source, ASCII text, with CRLF line terminators data/votca-xtp-1.6.2/src/libxtp/dftengine/diis.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/ecpaobasis.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/ecpaoshell.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/ecpbasisset.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/eeinteractor.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/energy_costfunction.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/esp2multipole.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/espfit.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/factories/calculatorfactory.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/factories/extractorfactory.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/factories/filterfactory.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/factories/jobcalculatorfactory.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/factories/qmpackagefactory.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/factories/toolfactory.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/forces.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/fourcenter.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/fourcenter_rep.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/geometry_optimization.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/gnode.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/grids/grid.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/grids/gridbox.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/grids/radial_euler_maclaurin_rule.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/grids/regular_grid.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/grids/sphere_lebedev_rule.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/grids/vxc_grid.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/gwbse/bse.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/gwbse/bse_operator.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/gwbse/gw.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/gwbse/gwbse.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/gwbse/gwbseengine.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/gwbse/ppm.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/gwbse/rpa.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/gwbse/sigma_base.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/gwbse/sigma_exact.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/gwbse/sigma_ppm.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/gyration.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/job.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/jobapplication.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/jobcalculators/eqm.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/jobcalculators/eqm.h: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/jobcalculators/iexcitoncl.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/jobcalculators/iexcitoncl.h: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/jobcalculators/iqm.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/jobcalculators/iqm.h: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/jobcalculators/qmmm.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/jobcalculators/qmmm.h: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/jobtopology.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/kmccalculator.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/matrixfreeoperator.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/md2qmengine.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/mmregion.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/nbo.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/numerical_integration/amplitude_integration.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/numerical_integration/density_integration.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/numerical_integration/vxc_potential.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/orbitals.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/parallelxjobcalc.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/polarregion.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/polarsite.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/populationanalysis.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/progressobserver.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/qmatom.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/qmmolecule.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/qmnblist.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/qmpackage.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/qmpackages/gaussian.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/qmpackages/gaussian.h: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/qmpackages/nwchem.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/qmpackages/nwchem.h: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/qmpackages/orca.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/qmpackages/orca.h: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/qmpackages/xtpdft.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/qmpackages/xtpdft.h: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/qmpair.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/qmregion.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/qmstate.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/rate_engine.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/region.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/segment.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/segmentmapper.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/stateapplication.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/statefilter_base.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/statefilters/DeltaQ_filter.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/statefilters/DeltaQ_filter.h: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/statefilters/Density_filter.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/statefilters/Density_filter.h: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/statefilters/Localisation_filter.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/statefilters/Localisation_filter.h: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/statefilters/OscillatorStrength_filter.cc: C++ source, ASCII text data/votca-xtp-1.6.2/src/libxtp/statefilters/OscillatorStrength_filter.h: C++ 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data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.vpot: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system_property.txt: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/thiophene_h-pol.mps: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/thiophene_h.mps: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/MP_FILES/thiophene_e.mps: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/MP_FILES/thiophene_h.mps: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/MP_FILES/thiophene_n.mps: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/OPTIONFILES/qmmm.xml: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/OPTIONFILES/qmmm_mm.xml: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system.engrad: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system.gbw: data 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data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system.log: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system.prop: ISO-8859 text, with no line terminators data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system_property.txt: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system.gbw: data data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system.inp: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system.log: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system.prop: ISO-8859 text, with no line terminators data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system_property.txt: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/system.xyz: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system.gbw: data data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system.inp: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system.log: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system.prop: ISO-8859 text, with no line terminators data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system_property.txt: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system.gbw: data data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system.inp: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system.log: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system.prop: ISO-8859 text, with no line terminators data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system_property.txt: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/system.xyz: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system.gbw: data data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system.inp: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system.log: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system.prop: ISO-8859 text, with no line terminators data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system_property.txt: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system.gbw: data data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system.inp: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system.log: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system.prop: ISO-8859 text, with no line terminators data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system_property.txt: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system.gbw: data data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system.inp: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system.log: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system.prop: ISO-8859 text, with no line terminators data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system_property.txt: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/system.xyz: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.engrad: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.gbw: data data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.inp: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.log: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.opt: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.prop: ISO-8859 text, with no line terminators data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.trj: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.xyz: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system_property.txt: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.engrad: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.gbw: data data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.inp: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.log: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.opt: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.prop: ISO-8859 text, with no line terminators data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.trj: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.xyz: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system_property.txt: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/thiophene_e.xyz: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/thiophene_h.xyz: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/QC_FILES/thiophene_n.xyz: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/plotting_scripts/make_spectrum.sh: Bourne-Again shell script, ASCII text executable data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/plotting_scripts/qmmm_spectra.py: Python script, ASCII text executable data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/plotting_scripts/spectra.gp: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/qmmm.jobs: ASCII text data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/run.sh: Bourne-Again shell script, ASCII text executable data/votca-xtp-1.6.2/tutorials/LAMMPS/Thiophene/system.xml: ASCII text data/votca-xtp-1.6.2/tutorials/LICENSE: ASCII text data/votca-xtp-1.6.2/tutorials/README.md: UTF-8 Unicode text data/votca-xtp-1.6.2/tutorials/guide/HOW_TO_PREPARE_INPUTS.md: ASCII text data/votca-xtp-1.6.2/tutorials/guide/TUTORIAL.md: ASCII text, with CRLF line terminators data/votca-xtp-1.6.2/tutorials/tools/dftgwbse_CH4/methane.xyz: ASCII text data/votca-xtp-1.6.2/tutorials/tools/dftgwbse_CH4/plot_spectrum.gp: ASCII text data/votca-xtp-1.6.2/tutorials/tools/dftgwbse_CH4/run.sh: Bourne-Again shell script, ASCII text executable data/votca-xtp-1.6.2/tutorials/tools/dftgwbse_CO_geoopt/CO.xyz: ASCII text data/votca-xtp-1.6.2/tutorials/tools/dftgwbse_CO_geoopt/run.sh: Bourne-Again shell script, ASCII text executable data/votca-xtp-1.6.2/debian/changelog: ASCII text data/votca-xtp-1.6.2/debian/control: ASCII text data/votca-xtp-1.6.2/debian/copyright: ASCII text data/votca-xtp-1.6.2/debian/libvotca-xtp-dev.install: ASCII text data/votca-xtp-1.6.2/debian/libvotca-xtp6.install: ASCII text data/votca-xtp-1.6.2/debian/man/xtp_basisset.1: troff or preprocessor input, ASCII text data/votca-xtp-1.6.2/debian/man/xtp_makeauxbasis.1: troff or preprocessor input, ASCII text data/votca-xtp-1.6.2/debian/man/xtp_update_mapfile.1: troff or preprocessor input, ASCII text data/votca-xtp-1.6.2/debian/patches/python3-tutorial-scripts.patch: unified diff output, ASCII text data/votca-xtp-1.6.2/debian/patches/series: ASCII text data/votca-xtp-1.6.2/debian/rules: a /usr/bin/make -f script, ASCII text executable data/votca-xtp-1.6.2/debian/salsa-ci.yml: ASCII text data/votca-xtp-1.6.2/debian/source/format: ASCII text data/votca-xtp-1.6.2/debian/upstream/metadata: UTF-8 Unicode text data/votca-xtp-1.6.2/debian/votca-xtp-tutorials.install: ASCII text data/votca-xtp-1.6.2/debian/votca-xtp.install: ASCII text data/votca-xtp-1.6.2/debian/votca-xtp.lintian-overrides: ASCII text data/votca-xtp-1.6.2/debian/votca-xtp.manpages: ASCII text data/votca-xtp-1.6.2/debian/watch: ASCII text data/votca-xtp-1.6.2/.pc/.version: ASCII text data/votca-xtp-1.6.2/.pc/.quilt_patches: ASCII text data/votca-xtp-1.6.2/.pc/.quilt_series: ASCII text data/votca-xtp-1.6.2/.pc/applied-patches: ASCII text data/votca-xtp-1.6.2/.pc/python3-tutorial-scripts.patch/tutorials/GROMACS/KMC_Methane/change_energy.py: Python script, ASCII text executable data/votca-xtp-1.6.2/.pc/python3-tutorial-scripts.patch/tutorials/LAMMPS/KMC_Thiophene/plotting_scripts/xtp_kmc_makemovie_traj.py: Python script, ASCII text executable