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# This list defines which data files are used for which unittests.
# Description of columns:
# column 1: test module
# column 2: parser class
# column 3: unittest class
# column 4: subdirectory containing the data file(s)
# column 5 and further: data files to be used in the unittest
# everything after a hash (#) will be considered a comment
# Most SP runs contain a printout of the basis set, by default or after using
# a special keyword, and we can test both HF and DFT outputs. Gaussian is an
# exception, as it has at least two different formats for printing basis set
# information, and so we made dedicated unit test logfiles in that case.
Basis DALTON GenericBasisTest basicDALTON-2013 dvb_sp_hf.out
Basis DALTON GenericBasisTest basicDALTON-2015 dvb_sp_hf.out
Basis DALTON GenericBasisTest basicDALTON-2013 dvb_sp_ks.out
Basis DALTON GenericBasisTest basicDALTON-2015 dvb_sp_ks.out
Basis GAMESSUK GenericBasisTest basicGAMESS-UK7.0 dvb_sp_b.out
Basis GAMESSUK GenericBasisTest basicGAMESS-UK8.0 dvb_sp_hf.out
Basis GAMESSUK GenericBasisTest basicGAMESS-UK8.0 dvb_sp_ks.out
Basis GAMESS GenericBasisTest basicGAMESS-US2017 dvb_sp.out
Basis GAMESS GenericBasisTest basicGAMESS-US2018 dvb_sp.out
Basis GAMESS GenericBasisTest basicFirefly8.0 dvb_sp.out
Basis Gaussian GenericBasisTest basicGaussian09 dvb_sp.out
Basis Gaussian GenericBasisTest basicGaussian16 dvb_sp.out
Basis Jaguar JaguarBasisTest basicJaguar8.3 dvb_sp_hf.out
Basis Jaguar JaguarBasisTest basicJaguar8.3 dvb_sp_ks.out
Basis Molcas GenericBasisTest basicOpenMolcas18.0 dvb_sp.out
Basis Molpro GenericBasisTest basicMolpro2006 dvb_sphf.out
Basis Molpro GenericBasisTest basicMolpro2012 dvb_sphf.out
Basis NWChem GenericBasisTest basicNWChem6.0 dvb_sp_hf.out
Basis NWChem GenericBasisTest basicNWChem6.0 dvb_sp_ks.out
Basis NWChem GenericBasisTest basicNWChem6.5 dvb_sp_hf.out
Basis NWChem GenericBasisTest basicNWChem6.5 dvb_sp_ks.out
Basis NWChem GenericBasisTest basicNWChem7.0 dvb_sp_hf.out
Basis NWChem GenericBasisTest basicNWChem7.0 dvb_sp_ks.out
Basis ORCA GenericBasisTest basicORCA4.1 dvb_sp.out
Basis ORCA GenericBasisTest basicORCA4.2 dvb_sp.out
Basis ORCA GenericBasisTest basicORCA5.0 dvb_sp.out
Basis Psi4 GenericBasisTest basicPsi4-1.2.1 dvb_sp_rhf.out
Basis Psi4 GenericBasisTest basicPsi4-1.2.1 dvb_sp_rks.out
Basis Psi4 GenericBasisTest basicPsi4-1.3.1 dvb_sp_rhf.out
Basis Psi4 GenericBasisTest basicPsi4-1.3.1 dvb_sp_rks.out
Basis Psi4 GenericBasisTest basicPsi4-1.7 dvb_sp_rhf.out
Basis Psi4 GenericBasisTest basicPsi4-1.7 dvb_sp_rks.out
Basis QChem GenericBasisTest basicQChem5.1 dvb_sp.out
Basis QChem GenericBasisTest basicQChem5.4 dvb_sp.out
Basis DALTON DALTONBigBasisTest basicDALTON-2013 C_bigbasis.out
Basis DALTON DALTONBigBasisTest basicDALTON-2015 C_bigbasis.out
Basis GAMESS GenericBigBasisTest basicFirefly8.0 C_bigbasis.out
Basis GAMESS GenericBigBasisTest basicGAMESS-US2017 C_bigbasis.out
Basis GAMESS GenericBigBasisTest basicGAMESS-US2018 C_bigbasis.out
Basis Gaussian GaussianBigBasisTest basicGaussian09 C_bigbasis.out
Basis Gaussian GaussianBigBasisTest basicGaussian16 C_bigbasis.out
Basis Jaguar JaguarBigBasisTest basicJaguar8.3 C_bigbasis.out
Basis Molcas MolcasBigBasisTest basicOpenMolcas18.0 C_bigbasis.out
Basis Molpro MolproBigBasisTest basicMolpro2006 C_bigbasis.out
Basis Molpro MolproBigBasisTest basicMolpro2012 C_bigbasis.out
Basis NWChem GenericBigBasisTest basicNWChem6.0 C_bigbasis.out
Basis NWChem GenericBigBasisTest basicNWChem6.5 C_bigbasis.out
Basis NWChem GenericBigBasisTest basicNWChem7.0 C_bigbasis.out
Basis Psi4 Psi4BigBasisTest basicPsi4-1.2.1 C_bigbasis.out
Basis Psi4 Psi4BigBasisTest basicPsi4-1.3.1 C_bigbasis.out
Basis Psi4 Psi4BigBasisTest basicPsi4-1.7 C_bigbasis.out
Basis QChem QChemBigBasisTest basicQChem5.1 C_bigbasis.out
Basis QChem QChemBigBasisTest basicQChem5.4 C_bigbasis.out
BOMD Gaussian GaussianBOMDTest basicGaussian09 dvb_bomd.out
BOMD NWChem GenericBOMDTest basicNWChem6.6 dvb_bomd_ks.out
BOMD NWChem GenericBOMDTest basicNWChem7.0 dvb_bomd_ks.out
BOMD QChem GenericBOMDTest basicQChem5.1 dvb_bomd.out
BOMD QChem GenericBOMDTest basicQChem5.4 dvb_bomd.out
CC DALTON DALTONCCSDPTTest basicDALTON-2013 water_ccsdt.out
CC DALTON DALTONCCSDPTTest basicDALTON-2015 water_ccsdt.out
CC GAMESS GamessCCDTest basicGAMESS-US2017 water_ccd.out
CC GAMESS GamessCCDTest basicGAMESS-US2018 water_ccd.out
CC GAMESS GamessCCSDTest basicGAMESS-US2017 water_ccsd.out
CC GAMESS GamessCCSDTest basicGAMESS-US2018 water_ccsd.out
CC GAMESS GamessCCSDPTTest basicGAMESS-US2017 water_ccsd(t).out
CC GAMESS GamessCCSDPTTest basicGAMESS-US2018 water_ccsd(t).out
CC Gaussian GenericCCDTest basicGaussian09 water_ccd.log
CC Gaussian GenericCCDTest basicGaussian16 water_ccd.log
CC Gaussian GenericCCSDTest basicGaussian09 water_ccsd.log
CC Gaussian GenericCCSDTest basicGaussian16 water_ccsd.log
CC Gaussian GenericCCSDPTTest basicGaussian09 water_ccsdt.log
CC Gaussian GenericCCSDPTTest basicGaussian16 water_ccsdt.log
CC Molpro MolproCCDTest basicMolpro2006 h2o_ccd.out
CC Molpro MolproCCDTest basicMolpro2012 h2o_ccd.out
CC Molpro MolproCCSDTest basicMolpro2006 h2o_ccsd.out
CC Molpro MolproCCSDTest basicMolpro2012 h2o_ccsd.out
CC Molpro MolproCCSDPTTest basicMolpro2006 h2o_ccsd(t).out
CC Molpro MolproCCSDPTTest basicMolpro2012 h2o_ccsdt.out
CC Molcas MolcasCCSDTest basicOpenMolcas18.0 water_ccsd.out
CC NWChem NWChemCCSDPTTest basicNWChem6.0 water_ccsd(t).out
CC NWChem NWChemCCSDPTTest basicNWChem6.5 water_ccsd(t).out
CC NWChem NWChemCCSDPTTest basicNWChem7.0 water_ccsd(t).out
CC ORCA OrcaCCSDTest basicORCA4.1 water_ccsd.out
CC ORCA OrcaCCSDPTTest basicORCA4.1 water_ccsd_t.out
CC ORCA OrcaCCSDTest basicORCA4.2 water_ccsd.out
CC ORCA OrcaCCSDPTTest basicORCA4.2 water_ccsd_t.out
CC ORCA OrcaCCSDTest basicORCA5.0 water_ccsd.out
CC ORCA OrcaCCSDPTTest basicORCA5.0 water_ccsd_t.out
CC Psi4 Psi4CCSDTest basicPsi4-1.2.1 water_ccsd.out
CC Psi4 Psi4CCSDPTTest basicPsi4-1.2.1 water_ccsd(t).out
CC Psi4 Psi4CCSDTest basicPsi4-1.3.1 water_ccsd.out
CC Psi4 Psi4CCSDPTTest basicPsi4-1.3.1 water_ccsd(t).out
CC Psi4 Psi4CCSDTest basicPsi4-1.7 water_ccsd.out
CC Psi4 Psi4CCSDPTTest basicPsi4-1.7 water_ccsd(t).out
CC QChem GenericCCDTest basicQChem5.1 water_ccd.out
CC QChem GenericCCSDTest basicQChem5.1 water_ccsd.out
CC QChem GenericCCSDPTTest basicQChem5.1 water_ccsd(t).out
CC QChem GenericCCDTest basicQChem5.4 water_ccd.out
CC QChem GenericCCSDTest basicQChem5.4 water_ccsd.out
CC QChem GenericCCSDPTTest basicQChem5.4 water_ccsd(t).out
CC Turbomole TurbomoleCCSDTest basicTurbomole7.2 water_ccsd/basis water_ccsd/control water_ccsd/mos water_ccsd/dscf.out water_ccsd/ccsdf12.out
CC Turbomole TurbomoleCCSDTest basicTurbomole7.4 water_ccsd/basis water_ccsd/control water_ccsd/mos water_ccsd/dscf.out water_ccsd/ccsdf12.out
CC Turbomole GenericCC2Test basicTurbomole7.4 water_cc2/basis water_cc2/control water_cc2/mos water_cc2/dscf.out water_cc2/ricc2.out
CI GAMESS GAMESSCISTest basicGAMESS-US2017 water_cis_saps.out
CI GAMESS GAMESSCISTest basicGAMESS-US2018 water_cis_saps.out
CI Gaussian GaussianCISTest basicGaussian09 water_cis.log
CI Gaussian GaussianCISTest basicGaussian16 water_cis.log
CI Jaguar GenericCISTest basicJaguar7.0 water_cis.out
CI Jaguar Jaguar83CISTest basicJaguar8.3 water_cis.out
CI QChem QChemCISTest basicQChem5.1 water_cis.out
CI QChem QChemCISTest basicQChem5.4 water_cis.out
Core ADF ADFCoreTest basicADF2007.01 MoOCl4-sp.adfout
Core ADF ADFCoreTest basicADF2013.01 MoOCl4-sp.adfout
Core FChk GenericCoreTest basicGaussian09 Mo4OCl4-sp.fchk
Core FChk GenericCoreTest basicGaussian16 Mo4OCl4-sp.fchk
Core FChk GenericCoreTest basicQChem5.2 MoOCl4_sp_modified.FChk
Core FChk GenericCoreTest basicQChem5.4 MoOCl4_sp.fchk
Core GAMESSUK GenericCoreTest basicGAMESS-UK7.0 MoOCl4-sp.out
Core GAMESSUK GenericCoreTest basicGAMESS-UK8.0 MoOCl4-sp.out
Core GAMESS GenericCoreTest basicGAMESS-US2017 MoOCl4-sp.out
Core GAMESS GenericCoreTest basicGAMESS-US2018 MoOCl4-sp.out
Core Gaussian GenericCoreTest basicGaussian09 Mo4OCl4-sp.log
Core Gaussian GenericCoreTest basicGaussian16 Mo4OCl4-sp.log
Core Jaguar JaguarCoreTest basicJaguar8.3 MoOCl4-sp.out
Core Molcas GenericCoreTest basicOpenMolcas18.0 MoOCl4_sp.out
Core QChem GenericCoreTest basicQChem5.1 MoOCl4_sp.out
Core QChem GenericCoreTest basicQChem5.4 MoOCl4_sp.out
GeoOpt ADF ADFGeoOptTest basicADF2007.01 dvb_gopt_b.adfout
GeoOpt ADF ADFGeoOptTest basicADF2013.01 dvb_gopt_b.adfout
GeoOpt DALTON DALTONGeoOptTest basicDALTON-2013 dvb_gopt_hf.out
GeoOpt DALTON DALTONGeoOptTest basicDALTON-2013 dvb_gopt_ks.out
GeoOpt DALTON DALTONGeoOptTest basicDALTON-2015 dvb_gopt_hf.out
GeoOpt DALTON DALTONGeoOptTest basicDALTON-2015 dvb_gopt_ks.out
GeoOpt GAMESSUK GenericGeoOptTest basicGAMESS-UK7.0 dvb_gopt_d.out
GeoOpt GAMESSUK GenericGeoOptTest basicGAMESS-UK8.0 dvb_gopt_hf.out
GeoOpt GAMESSUK GenericGeoOptTest basicGAMESS-UK8.0 dvb_gopt_ks.out
GeoOpt GAMESS GenericGeoOptTest basicFirefly8.0 dvb_gopt_a.out
GeoOpt GAMESS GenericGeoOptTest basicGAMESS-US2017 dvb_gopt_a.out
GeoOpt GAMESS GenericGeoOptTest basicGAMESS-US2018 dvb_gopt_a.out
GeoOpt Gaussian GaussianGeoOptTest basicGaussian09 dvb_gopt.out
GeoOpt Gaussian GaussianGeoOptTest basicGaussian16 dvb_gopt.out
GeoOpt Jaguar GenericGeoOptTest basicJaguar7.0 dvb_gopt_b.out
GeoOpt Jaguar GenericGeoOptTest basicJaguar8.3 dvb_gopt_hf.out
GeoOpt Jaguar GenericGeoOptTest basicJaguar8.3 dvb_gopt_ks.out
GeoOpt Molcas MolcasGeoOptTest basicOpenMolcas18.0 dvb_gopt.out
GeoOpt Molpro MolproGeoOptTest basicMolpro2006 dvb_gopt.out dvb_gopt.log
GeoOpt Molpro MolproGeoOptTest basicMolpro2012 dvb_gopt.out dvb_gopt.log
GeoOpt MOPAC MOPACGeoOptTest basicMOPAC2016 dvb_gopt.out
GeoOpt NWChem NWChemGeoOptTest basicNWChem6.0 dvb_gopt_hf.out
GeoOpt NWChem NWChemGeoOptTest basicNWChem6.0 dvb_gopt_ks.out
GeoOpt NWChem NWChemGeoOptTest basicNWChem6.5 dvb_gopt_hf.out
GeoOpt NWChem NWChemGeoOptTest basicNWChem6.5 dvb_gopt_ks.out
GeoOpt NWChem NWChemGeoOptTest basicNWChem7.0 dvb_gopt_hf.out
GeoOpt NWChem NWChemGeoOptTest basicNWChem7.0 dvb_gopt_ks.out
GeoOpt ORCA OrcaGeoOptTest basicORCA4.1 dvb_gopt.out
GeoOpt ORCA OrcaGeoOptTest basicORCA4.2 dvb_gopt.out
GeoOpt ORCA OrcaGeoOptTest basicORCA5.0 dvb_gopt.out
GeoOpt Psi4 Psi4GeoOptTest basicPsi4-1.2.1 dvb_gopt_rhf.out
GeoOpt Psi4 Psi4GeoOptTest basicPsi4-1.2.1 dvb_gopt_rks.out
GeoOpt Psi4 Psi4GeoOptTest basicPsi4-1.3.1 dvb_gopt_rhf.out
GeoOpt Psi4 Psi4GeoOptTest basicPsi4-1.3.1 dvb_gopt_rks.out
GeoOpt Psi4 Psi4GeoOptTest basicPsi4-1.7 dvb_gopt_rhf.out
GeoOpt Psi4 Psi4GeoOptTest basicPsi4-1.7 dvb_gopt_rks.out
GeoOpt QChem GenericGeoOptTest basicQChem5.1 dvb_gopt.out
GeoOpt QChem GenericGeoOptTest basicQChem5.4 dvb_gopt.out
GeoOpt Turbomole TurbomoleGeoOptTest basicTurbomole5.9 dvb_gopt/basis dvb_gopt/control dvb_gopt/mos dvb_gopt/job.last
GeoOpt Turbomole TurbomoleKeepGeoOptTest basicTurbomole7.5 dvb_gopt/basis dvb_gopt/control dvb_gopt/mos dvb_gopt/job.0 dvb_gopt/job.1 dvb_gopt/job.2 dvb_gopt/job.3 dvb_gopt/job.4 dvb_gopt/job.5 dvb_gopt/job.last
MP DALTON GenericMP2Test basicDALTON-2013 water_mp2.out
MP DALTON GenericMP2Test basicDALTON-2015 water_mp2.out
MP GAMESSUK GenericMP2Test basicGAMESS-UK7.0 water_mp2.out
MP GAMESSUK GenericMP3Test basicGAMESS-UK7.0 water_mp3.out
MP GAMESSUK GenericMP2Test basicGAMESS-UK8.0 water_mp2.out
MP GAMESSUK GenericMP3Test basicGAMESS-UK8.0 water_mp3.out
MP GAMESS GenericMP2Test basicGAMESS-US2017 water_mp2.out
MP GAMESS GenericMP2Test basicGAMESS-US2018 water_mp2.out
MP Gaussian GaussianMP2Test basicGaussian09 water_mp2.log
MP Gaussian GaussianMP2Test basicGaussian16 water_mp2.log
MP Gaussian GaussianMP3Test basicGaussian09 water_mp3.log
MP Gaussian GaussianMP3Test basicGaussian16 water_mp3.log
MP Gaussian GaussianMP4SDQTest basicGaussian09 water_mp4sdq.log
MP Gaussian GaussianMP4SDQTest basicGaussian16 water_mp4sdq.log
MP Gaussian GaussianMP4SDTQTest basicGaussian09 water_mp4.log
MP Gaussian GaussianMP4SDTQTest basicGaussian16 water_mp4.log
MP Gaussian GenericMP5Test basicGaussian09 water_mp5.log
MP Gaussian GenericMP5Test basicGaussian16 water_mp5.log
MP Jaguar GenericMP2Test basicJaguar7.0 water_lmp2.out
MP Jaguar GenericMP2Test basicJaguar8.3 water_lmp2.out
MP GAMESS GenericMP2Test basicFirefly8.0 water_mp2.out
MP Molpro GenericMP2Test basicMolpro2006 h2o_mp2.out
MP Molpro GenericMP2Test basicMolpro2012 h2o_mp2.out
MP Molpro GenericMP3Test basicMolpro2006 h2o_mp3.out
MP Molpro GenericMP3Test basicMolpro2012 h2o_mp3.out
MP Molpro GenericMP4SDTQTest basicMolpro2006 h2o_mp4.out
MP Molpro GenericMP4SDTQTest basicMolpro2012 h2o_mp4.out
MP Molcas GenericMP2Test basicOpenMolcas18.0 water_mbpt2.out
MP NWChem GenericMP2Test basicNWChem6.0 water_mp2.out
MP NWChem GenericMP2Test basicNWChem6.5 water_mp2.out
MP NWChem GenericMP2Test basicNWChem7.0 water_mp2.out
MP ORCA GenericMP2Test basicORCA4.1 water_mp2.out
MP ORCA GenericMP2Test basicORCA4.2 water_mp2.out
MP ORCA GenericMP2Test basicORCA5.0 water_mp2.out
MP ORCA GenericMP3Test basicORCA4.1 water_mp3.out
MP ORCA GenericMP3Test basicORCA4.2 water_mp3.out
MP ORCA GenericMP3Test basicORCA5.0 water_mp3.out
MP Psi4 GenericMP2Test basicPsi4-1.2.1 water_mp2.out
MP Psi4 GenericMP2Test basicPsi4-1.3.1 water_mp2.out
MP Psi4 GenericMP2Test basicPsi4-1.7 water_mp2.out
MP QChem GenericMP2Test basicQChem5.1 water_mp2.out
MP QChem GenericMP3Test basicQChem5.1 water_mp3.out
MP QChem QChemMP4SDQTest basicQChem5.1 water_mp4sdq.out
MP QChem QChemMP4SDTQTest basicQChem5.1 water_mp4.out
MP QChem GenericMP2Test basicQChem5.4 water_mp2.out
MP QChem GenericMP3Test basicQChem5.4 water_mp3.out
MP QChem QChemMP4SDQTest basicQChem5.4 water_mp4sdq.out
MP QChem QChemMP4SDTQTest basicQChem5.4 water_mp4.out
MP Turbomole GenericMP2Test basicTurbomole7.2 water_mp2/basis water_mp2/control water_mp2/coord water_mp2/mos water_mp2/dscf.out water_mp2/ccsdf12.out
MP Turbomole GenericMP2Test basicTurbomole7.4 water_mp2/basis water_mp2/control water_mp2/coord water_mp2/mos water_mp2/dscf.out water_mp2/ccsdf12.out
MP Turbomole GenericMP2Test basicTurbomole7.4 water_mp2_rimp2/basis water_mp2_rimp2/control water_mp2_rimp2/coord water_mp2_rimp2/mos water_mp2_rimp2/dscf.out water_mp2_rimp2/rimp2.out
MP Turbomole GenericMP2Test basicTurbomole7.4 water_mp2_ricc2/basis water_mp2_ricc2/control water_mp2_ricc2/coord water_mp2_ricc2/mos water_mp2_ricc2/dscf.out water_mp2_ricc2/ricc2.out
MP Turbomole GenericMP3Test basicTurbomole7.4 water_mp3/basis water_mp3/control water_mp3/coord water_mp3/mos water_mp3/dscf.out water_mp3/ccsdf12.out
NMR ORCA GenericNMRTest basicORCA4.1 dvb_nmr.out
NMR ORCA GenericNMRTest basicORCA4.2 dvb_nmr.out
NMR ORCA GenericNMRTest basicORCA5.0 dvb_nmr.out
NMR ORCA GenericNMRCouplingTest basicORCA5.0 dvb_coupling_nmr.out
Polar DALTON ReferencePolarTest basicDALTON-2015 Trp_polar_abalnr.out
Polar FChk ReferencePolarTest basicGaussian16 Trp_polar.fchk
Polar GAMESS ReferencePolarTest basicGAMESS-US2017 Trp_polar_tdhf.out
Polar GAMESS ReferencePolarTest basicGAMESS-US2018 Trp_polar_tdhf.out
Polar Gaussian ReferencePolarTest basicGaussian09 Trp_polar.log
Polar Gaussian ReferencePolarTest basicGaussian16 Trp_polar.log
Polar Gaussian ReferencePolarTest basicGaussian16 Trp_polar_G16C01.log
Polar Molpro ReferencePolarTest basicMolpro2012 Trp_polar.out
Polar NWChem ReferencePolarTest basicNWChem6.5 Trp_polar.out
Polar NWChem ReferencePolarTest basicNWChem7.0 Trp_polar.out
Polar ORCA ReferencePolarTest basicORCA4.1 Trp_polar.out
Polar ORCA ReferencePolarTest basicORCA4.2 Trp_polar.out
Polar ORCA ReferencePolarTest basicORCA5.0 Trp_polar.out
Polar QChem ReferencePolarTest basicQChem5.1 Trp_polar.out
Polar QChem ReferencePolarTest basicQChem5.4 Trp_polar.out
Scan Gaussian GenericRelaxedScanTest_optdone_bool basicGaussian09 dvb_scan.log
Scan Gaussian GaussianRelaxedScanTest basicGaussian09 dvb_scan.log
Scan Gaussian GenericRelaxedScanTest_optdone_bool basicGaussian16 dvb_scan_relaxed.log
Scan Gaussian GaussianRelaxedScanTest basicGaussian16 dvb_scan_relaxed.log
Scan Gaussian GaussianUnrelaxedScanTest basicGaussian16 dvb_scan_unrelaxed.log
Scan Jaguar GenericRelaxedScanTest_optdone_bool basicJaguar8.3 dvb_scan.out
Scan Jaguar JaguarRelaxedScanTest basicJaguar8.3 dvb_scan.out
Scan ORCA GenericRelaxedScanTest basicORCA4.2 dvb_scan.out
Scan ORCA GenericUnrelaxedScanTest basicORCA4.2 dvb_scan_unrelaxed.out
Scan ORCA GenericRelaxedScanTest basicORCA5.0 dvb_scan.out
Scan ORCA GenericUnrelaxedScanTest basicORCA5.0 dvb_scan_unrelaxed.out
SP ADF ADFSPTest basicADF2007.01 dvb_sp_b.adfout
SP ADF ADFSPTest basicADF2013.01 dvb_sp_b.adfout
SP DALTON GenericHFSPTest basicDALTON-2013 dvb_sp_hf.out
SP DALTON GenericSPTest basicDALTON-2013 dvb_sp_ks.out
SP DALTON GenericHFSPTest basicDALTON-2015 dvb_sp_hf.out
SP DALTON GenericSPTest basicDALTON-2015 dvb_sp_ks.out
SP FChk GenericSPTest basicGaussian09 dvb_sp.fchk
SP FChk GenericSPTest basicGaussian16 dvb_sp.fchk
SP FChk GenericSPTest basicQChem5.2 dvb_sp_modified.FChk
SP FChk GenericSPTest basicQChem5.4 dvb_sp.fchk
SP GAMESSUK GenericSPTest basicGAMESS-UK7.0 dvb_sp_b.out
SP GAMESSUK GenericHFSPTest basicGAMESS-UK8.0 dvb_sp_hf.out
SP GAMESSUK GenericSPTest basicGAMESS-UK8.0 dvb_sp_ks.out
SP GAMESS GenericHFSPTest basicFirefly8.0 dvb_sp.out
SP GAMESS GenericSPTest basicGAMESS-US2017 dvb_sp.out
SP GAMESS GenericSPTest basicGAMESS-US2018 dvb_sp.out
SP GAMESSDAT GenericSPTest basicGAMESS-US2018 dvb_sp.dat
SP Gaussian GaussianSPTest basicGaussian09 dvb_sp.out
SP Gaussian GaussianSPTest basicGaussian16 dvb_sp.out
SP Gaussian GaussianSPTest basicGaussian16 dvb_sp_no.out
SP Jaguar Jaguar7SPTest basicJaguar7.0 dvb_sp.out
SP Jaguar JaguarHFSPTest basicJaguar8.3 dvb_sp_hf.out
SP Jaguar JaguarSPTest basicJaguar8.3 dvb_sp_ks.out
SP Molcas MolcasSPTest basicOpenMolcas18.0 dvb_sp.out
SP Molpro MolproSPTest basicMolpro2006 dvb_sphf.out
SP Molpro MolproSPTest basicMolpro2012 dvb_sphf.out
SP NWChem GenericHFSPTest basicNWChem6.0 dvb_sp_hf.out
SP NWChem NWChemKSSPTest basicNWChem6.0 dvb_sp_ks.out
SP NWChem GenericHFSPTest basicNWChem6.5 dvb_sp_hf.out
SP NWChem NWChemKSSPTest basicNWChem6.5 dvb_sp_ks.out
SP NWChem GenericHFSPTest basicNWChem7.0 dvb_sp_hf.out
SP NWChem NWChemKSSPTest basicNWChem7.0 dvb_sp_ks.out
SP ORCA OrcaSPTest basicORCA4.1 dvb_sp.out
SP ORCA OrcaSPTest basicORCA4.2 dvb_sp.out
SP ORCA OrcaSPTest basicORCA5.0 dvb_sp.out
SP Psi3 Psi3SPTest basicPsi3 dvb_sp_hf.out
SP Psi4 PsiHFSPTest basicPsi4-1.2.1 dvb_sp_rhf.out
SP Psi4 PsiSPTest basicPsi4-1.2.1 dvb_sp_rks.out
SP Psi4 PsiHFSPTest basicPsi4-1.3.1 dvb_sp_rhf.out
SP Psi4 PsiSPTest basicPsi4-1.3.1 dvb_sp_rks.out
SP Psi4 PsiHFSPTest basicPsi4-1.7 dvb_sp_rhf.out
SP Psi4 PsiSPTest basicPsi4-1.7 dvb_sp_rks.out
SP QChem GenericSPTest basicQChem5.1 dvb_sp.out
SP QChem GenericSPTest basicQChem5.4 dvb_sp.out
SP Turbomole TurbomoleSPTest basicTurbomole5.9 dvb_sp_symm/mos dvb_sp_symm/basis dvb_sp_symm/control dvb_sp_symm/dscf.out dvb_sp_symm/coord
SP Turbomole TurbomoleHFSPTest basicTurbomole7.5 dvb_sp/basis dvb_sp/control dvb_sp/mos dvb_sp/dscf.out dvb_sp/coord
SP DALTON GenericDispersionTest basicDALTON-2018 dvb_dispersion_bp86_d3zero.out
SP GAMESS FireflyDispersionTest basicFirefly8.1 dvb_dispersion_bp86_d3zero.out
SP GAMESS GenericDispersionTest basicGAMESS-US2018 dvb_dispersion_bp86_d3zero.out
SP Gaussian GenericDispersionTest basicGaussian09 dvb_dispersion_bp86_d3zero.out
SP Gaussian GenericDispersionTest basicGaussian16 dvb_dispersion_bp86_d3zero.out
SP NWChem GenericDispersionTest basicNWChem6.8 dvb_dispersion_bp86_d3zero.out
SP NWChem GenericDispersionTest basicNWChem7.0 dvb_dispersion_bp86_d3zero.out
SP ORCA GenericDispersionTest basicORCA4.1 dvb_dispersion_bp86_d3zero.out
SP ORCA GenericDispersionTest basicORCA4.2 dvb_dispersion_bp86_d3zero.out
SP ORCA GenericDispersionTest basicORCA5.0 dvb_dispersion_bp86_d3zero.out
SP Psi4 GenericDispersionTest basicPsi4-1.2.1 dvb_dispersion_bp86_d3zero.out
SP Psi4 GenericDispersionTest basicPsi4-1.3.1 dvb_dispersion_bp86_d3zero.out
SP Psi4 GenericDispersionTest basicPsi4-1.7 dvb_dispersion_bp86_d3zero.out
SP QChem GenericDispersionTest basicQChem5.1 dvb_dispersion_bp86_d3zero.out
SP QChem GenericDispersionTest basicQChem5.4 dvb_dispersion_bp86_d3zero.out
SP Gaussian IEFPCMMetadataTest basicGaussian16 water_hf_solvent_pcm.log
SP Gaussian CPCMMetadataTest basicGaussian16 water_hf_solvent_cpcm.log
SP Gaussian SCIPCMMetadataTest basicGaussian16 water_hf_solvent_scipcm.log
SP Gaussian IPCMMetadataTest basicGaussian16 water_hf_solvent_ipcm.log
SP Gaussian SMDIEFPCMMetadataTest basicGaussian16 water_hf_solvent_smd.log
SP Turbomole COSMOMetadataTest basicTurbomole7.5 water_hf_solvent_cosmo/basis water_hf_solvent_cosmo/control water_hf_solvent_cosmo/mos water_hf_solvent_cosmo/water.log water_hf_solvent_cosmo/coord
SP ORCA CPCMMetadataTest basicORCA5.0 water_hf_solvent_cpcm.log
SP ORCA CPCMCOSMOMetadataTest basicORCA5.0 water_hf_solvent_cpcm_cosmo.log
SP ORCA SMDCPCMMetadataTest basicORCA5.0 water_hf_solvent_smd.log
SP QChem COSMOMetadataTest basicQChem6.0 water_hf_solvent_cosmo.out
SP QChem CPCMCOSMOMetadataTest basicQChem6.0 water_hf_solvent_pcm_cosmo.out
SP QChem CPCMMetadataTest basicQChem6.0 water_hf_solvent_pcm_cpcm.out
SP QChem IEFPCMMetadataTest basicQChem6.0 water_hf_solvent_pcm_iefpcm.out
SP QChem QChemSMDCPCMMetadataTest basicQChem6.0 water_hf_solvent_smd_cpcm.out
SP QChem SMDIEFPCMMetadataTest basicQChem6.0 water_hf_solvent_smd_iefpcm.out
SPun ADF GenericSPunTest basicADF2007.01 dvb_un_sp.adfout
SPun ADF GenericSPunTest basicADF2013.01 dvb_un_sp.adfout
SPun DALTON GenericROSPTest basicDALTON-2013 dvb_sp_un_hf.out
SPun DALTON GenericROSPTest basicDALTON-2013 dvb_sp_un_ks.out
SPun DALTON GenericROSPTest basicDALTON-2015 dvb_sp_un_hf.out
SPun DALTON GenericROSPTest basicDALTON-2015 dvb_sp_un_ks.out
SPun FChk GenericSPunTest basicGaussian09 dvb_un_sp.fchk
SPun FChk GenericSPunTest basicGaussian16 dvb_un_sp.fchk
SPun FChk GenericSPunTest basicQChem5.2 dvb_sp_un_modified.FChk
SPun FChk GenericSPunTest basicQChem5.4 dvb_sp_un.fchk
SPun GAMESSUK GamessUK70SPunTest basicGAMESS-UK7.0 dvb_un_sp_b.out
SPun GAMESSUK GamessUK80SPunTest basicGAMESS-UK8.0 dvb_un_sp_hf.out
SPun GAMESSUK GamessUK80SPunTest basicGAMESS-UK8.0 dvb_un_sp_ks.out
SPun GAMESS GenericSPunTest basicGAMESS-US2017 dvb_un_sp.out
SPun GAMESS GenericSPunTest basicGAMESS-US2018 dvb_un_sp.out
SPun GAMESS GenericSPunTest basicFirefly8.0 dvb_un_sp.out
SPun Gaussian GaussianSPunTest basicGaussian09 dvb_un_sp_b.log
SPun Gaussian GaussianSPunTest basicGaussian16 dvb_un_sp_b.log
SPun Gaussian GaussianSPunTest basicGaussian16 dvb_un_sp_nso.log
SPun Jaguar JaguarSPunTest basicJaguar7.0 dvb_un_sp.out
SPun Jaguar JaguarSPunTest basicJaguar8.3 dvb_un_sp_hf.out
SPun Jaguar JaguarSPunTest basicJaguar8.3 dvb_un_sp_ks.out
SPun Molcas GenericSPunTest basicOpenMolcas18.0 dvb_sp_un.out
SPun Molpro GenericSPunTest basicMolpro2006 dvb_sphf_un.out
SPun Molpro GenericSPunTest basicMolpro2012 dvb_sphf_un.out
SPun NWChem GenericSPunTest basicNWChem6.0 dvb_un_sp_ks.out
SPun NWChem GenericSPunTest basicNWChem6.5 dvb_un_sp_ks.out
SPun NWChem GenericSPunTest basicNWChem7.0 dvb_un_sp_ks.out
SPun ORCA GenericSPunTest basicORCA4.1 dvb_sp_un.out
SPun ORCA GenericSPunTest basicORCA4.2 dvb_sp_un.out
SPun ORCA GenericSPunTest basicORCA5.0 dvb_sp_un.out
SPun Psi4 GenericROSPTest basicPsi4-1.2.1 dvb_sp_rohf.out
SPun Psi4 GenericSPunTest basicPsi4-1.2.1 dvb_sp_uhf.out
SPun Psi4 GenericSPunTest basicPsi4-1.2.1 dvb_sp_uks.out
SPun Psi4 GenericROSPTest basicPsi4-1.3.1 dvb_sp_rohf.out
SPun Psi4 GenericSPunTest basicPsi4-1.3.1 dvb_sp_uhf.out
SPun Psi4 GenericSPunTest basicPsi4-1.3.1 dvb_sp_uks.out
SPun Psi4 GenericROSPTest basicPsi4-1.7 dvb_sp_rohf.out
SPun Psi4 GenericSPunTest basicPsi4-1.7 dvb_sp_uhf.out
SPun Psi4 GenericSPunTest basicPsi4-1.7 dvb_sp_uks.out
SPun QChem GenericSPunTest basicQChem5.1 dvb_sp_un.out
SPun QChem GenericSPunTest basicQChem5.4 dvb_sp_un.out
SPun Turbomole GenericSPunTest basicTurbomole5.9 dvb_un_sp/alpha dvb_un_sp/beta dvb_un_sp/basis dvb_un_sp/control dvb_un_sp/dscf.out dvb_un_sp/coord dvb_un_sp/gradient
TD ADF ADFTDDFTTest basicADF2007.01 dvb_td.adfout
TD ADF ADFTDDFTTest basicADF2013.01 dvb_td.adfout
TD DALTON DALTONTDTest basicDALTON-2013 dvb_td.out
TD DALTON DALTONTDTest basicDALTON-2015 dvb_td.out
TD FChk GaussianTDDFTTest basicGaussian09 dvb_td.fchk
TD FChk GaussianTDDFTTest basicGaussian16 dvb_td.fchk
TD FChk QChemTDDFTTest basicQChem5.4 dvb_td.fchk
TD GAMESS GenericTDTest basicFirefly8.0 dvb_td.out
TD GAMESS GenericTDDFTtrpTest basicFirefly8.0 dvb_td_trplet.out
TD GAMESS GAMESSUSTDDFTTest basicGAMESS-US2017 dvb_td.out
TD GAMESS GAMESSUSTDDFTTest basicGAMESS-US2018 dvb_td.out
TD GAMESS GenericTDDFTtrpTest basicGAMESS-US2017 dvb_td_trplet.out
TD GAMESS GenericTDDFTtrpTest basicGAMESS-US2018 dvb_td_trplet.out
TD Gaussian GaussianTDDFTTest basicGaussian09 dvb_td.out
TD Gaussian GaussianTDDFTTest basicGaussian16 dvb_td.out
TD Gaussian GaussianEOMCCSDTest basicGaussian16 dvb_eomccsd.log
TD Jaguar JaguarTDDFTTest basicJaguar8.3 dvb_td.out
TD NWChem GenericTDTest basicNWChem7.0 dvb_td.out
TD ORCA OrcaTDDFTTest basicORCA4.1 dvb_td.out
TD ORCA OrcaTDDFTTest basicORCA4.2 dvb_td.out
TD ORCA OrcaTDDFTTest basicORCA5.0 dvb_td.out
TD ORCA OrcaROCISTest basicORCA4.1 dvb_rocis.out
TD ORCA OrcaROCISTest basicORCA4.2 dvb_rocis.out
TD ORCA OrcaROCISTest basicORCA5.0 dvb_rocis.out
TD ORCA OrcaADC2Test basicORCA5.0 dvb_adc2.log
TD ORCA OrcaETPostHFTest basicORCA5.0 dvb_eom_ccsd.log
TD ORCA OrcaETPostHFTest basicORCA5.0 dvb_pno_eom_ccsd.log
TD ORCA OrcaSTEOMCCSDTest basicORCA5.0 dvb_steom_ccsd.log
TD ORCA OrcaSTEOMCCSDTest basicORCA5.0 dvb_steom_dlpno_ccsd.log
TD QChem QChemTDDFTTest basicQChem5.1 dvb_td.out
TD QChem QChemTDDFTTest basicQChem5.4 dvb_td.out
TD Turbomole TurbomoleTDTest basicTurbomole7.4 CO_TD/basis CO_TD/control CO_TD/mos CO_TD/dscf.out CO_TD/escf.out CO_TD/coord
TD Turbomole TurbomoleTDTripTest basicTurbomole7.4 CO_TD_trip/basis CO_TD_trip/control CO_TD_trip/mos CO_TD_trip/dscf.out CO_TD_trip/escf.out CO_TD_trip/coord
TD Turbomole TurbomoleTDCC2Test basicTurbomole7.4 CO_cc2_TD/basis CO_cc2_TD/control CO_cc2_TD/mos CO_cc2_TD/dscf.out CO_cc2_TD/ricc2.out CO_cc2_TD/coord
TD Turbomole TurbomoleTDADC2Test basicTurbomole7.4 CO_adc2_TD/basis CO_adc2_TD/control CO_adc2_TD/mos CO_adc2_TD/CO.log CO_adc2_TD/coord
TD Turbomole TurbomoleTDCC2TripTest basicTurbomole7.4 CO_cc2_TD_trip/basis CO_cc2_TD_trip/control CO_cc2_TD_trip/mos CO_cc2_TD_trip/dscf.out CO_cc2_TD_trip/ricc2.out CO_cc2_TD_trip/coord
TDun Gaussian GenericTDunTest basicGaussian09 CO_TD_delta.log
TDun Gaussian GenericTDunTest basicGaussian16 CO_TD_delta.log
TDun Turbomole TurbomoleTDunTest basicTurbomole7.4 CO_TD_un/basis CO_TD_un/control CO_TD_un/alpha CO_TD_un/beta CO_TD_un/dscf.out CO_TD_un/escf.out CO_TD_un/coord
TDun Turbomole TurbomoleTDunTest basicTurbomole7.4 CO_cc2_TD_un/basis CO_cc2_TD_un/control CO_cc2_TD_un/alpha CO_cc2_TD_un/beta CO_cc2_TD_un/dscf.out CO_cc2_TD_un/ricc2.out CO_cc2_TD_un/coord
vib ADF ADFIRTest basicADF2007.01 dvb_ir.adfout
vib ADF ADFIRTest basicADF2013.01 dvb_ir.adfout
vib DALTON GenericIRTest basicDALTON-2013 dvb_ir.out
vib DALTON GenericIRTest basicDALTON-2015 dvb_ir.out
vib FChk GaussianIRTest basicGaussian09 dvb_ir.fchk
vib FChk GaussianIRTest basicGaussian16 dvb_ir.fchk
vib FChk QChemIRTest basicQChem5.4 dvb_ir.fchk
vib GAMESSUK GenericIRTest basicGAMESS-UK7.0 dvb_ir.out
vib GAMESSUK GenericIRTest basicGAMESS-UK8.0 dvb_ir.out
vib GAMESS FireflyIRTest basicFirefly8.0 dvb_ir.out
vib GAMESS GamessIRTest basicGAMESS-US2017 dvb_ir.out
vib GAMESS GamessIRTest basicGAMESS-US2018 dvb_ir.out
vib Gaussian GaussianIRTest basicGaussian09 dvb_ir.out
vib Gaussian GaussianIRTest basicGaussian16 dvb_ir.out
vib Gaussian GaussianIRTest basicGaussian16 dvb_ir_G16C01.out
vib Jaguar JaguarIRTest basicJaguar7.0 dvb_ir.out
vib Jaguar JaguarIRTest basicJaguar8.3 dvb_ir.out
vib Molcas MolcasIRTest basicOpenMolcas18.0 dvb_ir.out
vib Molpro GenericIRTest basicMolpro2006 dvb_ir.out dvb_ir.log
vib Molpro GenericIRTest basicMolpro2012 dvb_ir.out dvb_ir.log
vib NWChem NWChemIRTest basicNWChem7.0 dvb_ir.out
vib ORCA GenericIRTest basicORCA4.1 dvb_ir.out
vib ORCA GenericIRTest basicORCA4.2 dvb_ir.out
vib ORCA GenericIRTest basicORCA5.0 dvb_ir.out
vib Psi4 Psi4IRTest basicPsi4-1.2.1 dvb_ir_rhf.out
vib Psi4 Psi4IRTest basicPsi4-1.3.1 dvb_ir_rhf.out
vib Psi4 Psi4IRTest basicPsi4-1.7 dvb_ir_rhf.out
vib QChem QChemIRTest basicQChem5.1 dvb_ir.out
vib QChem QChemIRTest basicQChem5.4 dvb_ir.out
vib Turbomole TurbomoleIRTest basicTurbomole5.9 dvb_ir/basis dvb_ir/control dvb_ir/mos dvb_ir/aoforce.out
vib GAMESS GenericIRimgTest basicGAMESS-US2017 nh3_ts_ir.out
vib GAMESS GenericIRimgTest basicGAMESS-US2018 nh3_ts_ir.out
vib DALTON DALTONRamanTest basicDALTON-2013 dvb_raman.out
vib FChk GaussianRamanTest basicGaussian16 dvb_raman.fchk
vib GAMESSUK GenericRamanTest basicGAMESS-UK7.0 dvb_raman.out
vib GAMESSUK GenericRamanTest basicGAMESS-UK8.0 dvb_raman.out
vib GAMESS GenericRamanTest basicFirefly8.0 dvb_raman.out
vib Gaussian GaussianRamanTest basicGaussian09 dvb_raman.out
vib Gaussian GaussianRamanTest basicGaussian16 dvb_raman.out
vib ORCA OrcaRamanTest basicORCA4.1 dvb_raman.out
vib ORCA OrcaRamanTest basicORCA4.2 dvb_raman.out
vib ORCA OrcaRamanTest basicORCA5.0 dvb_raman.out
vib QChem QChemRamanTest basicQChem5.1 dvb_raman.out
vib QChem QChemRamanTest basicQChem5.4 dvb_raman.out
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