DownloadsDownloadInput/output file examplesDescriptionPython 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.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.h5PolarizabilityNonresonant regionmeth-nonres.pymeth-nonres.inpmeth-nonres.outmeth-nonres.h5Resonant regioneth-res.pyeth-res.outOptical activity and dichroismTDDFTalanine-ecd.pyalanine-ecd.inpalanine-ecd.outalanine-ecd.h5CPPalanine-cpp.pyalanine-cpp.inpalanine-cpp.outalanine-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.h5X-ray spectroscopiesXPSesca-xps.pyesca-xps.outNEXAFSesca-nexafs.pyesca-nexafs.inpesca-nexafs.outesca-nexafs.h5RIXSesca-rixs.pyesca-rixs.inpesca-rixs.outesca-rixs.h5General response functionsLinear responseh2o2-lrf.pyh2o2-lrf.outQuadratic responseh2o2-qrf.pyh2o2-qrf.outCubic responseh2o2-crf.pyh2o2-crf.out