DownloadsDownloadInput/output file examplesgit addDescriptionPython script (input)Text format (input)Log file(output)HDF5 file(output)Reference statesSCF optimizationbiphenyl-scf.pybiphenyl-scf.inpbiphenyl-scf.outbiphenyl-scf.h5ROHF optimizationtempo-roscf.pytempo-roscf.inptempo-roscf.outtempo-roscf.h5UHF optimizationtrityl-uscf.pytrityl-uscf.inptrityl-uscf.outtrityl-uscf.h5HamiltonianStatic Electric Fieldpna-field.pypna-field.inppna-field.outpna-field.h5EnvironmentCPCMeth-cpcm.pyeth-cpcm.inpeth-cpcm.outeth-cpcm.h5SMDeth-smd.pyeth-smd.inpeth-smd.outeth-smd.h5PE/NPEhs276-pe.pyhs276-pe.inp hs276-pe.poths276-pe.ouths276-pe.h5Potential energy surfacesS0 Optimizationbithio-S0-opt.pybithio-S0-opt.inpbithio-S0-opt.outbithio-S0-opt.h5Set/Freeze coordinatebithio-freeze.pybithio-freeze.inpbithio-freeze.outbithio-freeze.h5Scan coordinatebithio-scan.pybithio-scan.inpbithio-scan.outbithio-scan.h5TS optimizationSn2-ts.pySn2-ts.inpSn2-ts.outSn2-ts.h5IRCSn2-irc.pySn2-irc.inpSn2-irc.outSn2-irc.h5S1 Optimizationbithio-S1-opt.pybithio-S1-opt.inpbithio-S1-opt.outbithio-S1-opt.h5UV/Vis absoprtion/emissionTDDFTtq-uv-vis.pytq-uv-vis.inptq-uv-vis.outtq-uv-vis.h5CPPtq-cpp.pytq-cpp.inptq-cpp.outtq-cpp.h5First-order propertiesElectric dipole moment GSpna-GS-dipole.pypna-GS-dipole.inppna-GS-dipole.outpna-GS-dipole.h5Electric dipole moment ESpna-ES-dipole.pypna-ES-dipole.inppna-ES-dipole.outpna-ES-dipole.h5PolarizabilityNonresonant regionmeth-nonres.pymeth-nonres.inpmeth-nonres.outmeth-nonres.h5Resonant regioneth-res.pyeth-res.outeth-res.h5Optical activity and dichroismECD (TDDFT)alanine-ecd.pyalanine-ecd.inpalanine-ecd.outalanine-ecd.h5ECD (CPP)alanine-cpp.pyalanine-cpp.inpalanine-cpp.outalanine-cpp.h5ORD (CPP)methoxirane-ord.pymethoxirane-ord.inpmethoxirane-ord-cpp.outmethoxirane-ord-cpp.h5Vibrational spectroscopiesIRacro-ir.pyacro-ir.inpacro-ir.outacro-ir.h5Ramanacro-raman.pyacro-raman.inpacro-raman.outacro-raman.h5Resonance Ramanacro-rr.pyacro-rr.inpacro-rr.outacro-rr.h5Weak interactionsC6meth-c6.pymeth-c6.inpmeth-c6.outmeth-c6.h5Localized propertiesESPh2o-esp.pyh2o-esp.inph2o-esp.outh2o-esp.h5RESPh2o-resp.pyh2o-resp.inph2o-resp.outh2o-resp.h5Boltzmann-weighted RESPpro-resp-bw.pypro-resp-bw.inppro-resp-bw.outpro-resp-bw.h5LoProph2o-loprop.pyh2o-loprop.inph2o-loprop.outh2o-loprop.h5Multi-photon interactionsTwo-photon absorptionpna-tpa.pypna-tpa.inppna-tpa.outpna-tpa.h5TPA cross sectionpna-tpacs.pypna-tpacs.inppna-tpacs.outpna-tpacs.h5X-ray spectroscopiesXPSesca-xps.pyesca-xps.inpesca-xps.outesca-xps.h5XAS (CVS)xas-cvs.pyxas-cvs.inpxas-cvs.outxas-cvs.h5XAS (CPP)esca-nexafs.pyesca-nexafs.inpesca-nexafs.outesca-nexafs.h5RIXSesca-rixs.pyesca-rixs.inpesca-rixs.outesca-rixs.h5General response functionsLinear responseh2o2-lrf.pyh2o2-lrf.outh2o2-lrf.h5Quadratic responseh2o2-qrf.pyh2o2-qrf.outh2o2-qrf.h5Cubic responseh2o2-crf.pyh2o2-crf.outh2o2-crf.h5