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XAS_TDP| Tightened regtests thresholds
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#Testing the XAS_TDP method and the keyword combinations it involves | ||
#Checking that the user can spefify his own RI_XAS basis set + simple LDA | ||
Ne-LDA-extRI_XAS.inp 88 1e-06 833.277232 | ||
Ne-LDA-extRI_XAS.inp 88 1e-08 833.277232 | ||
#Checking that the searched excitation energies can be defined by a range | ||
Ne-LDA-e_range.inp 88 1e-06 829.640328 | ||
Ne-LDA-e_range.inp 88 1e-08 829.640328 | ||
#Checking full TDDFT and simple hybrid functional | ||
H2O-B3LYP-full.inp 88 1e-06 519.570612 | ||
H2O-B3LYP-full.inp 88 1e-08 519.570612 | ||
#Checking the ability to restart for PDOS and CUBES | ||
H2O-B3LYP-full-restart.inp 0 | ||
#Checking the non-zero RI_REGION for better density projection | ||
C2H2-PBE-ri_region.inp 88 1e-06 269.849841 | ||
C2H2-PBE-ri_region.inp 88 1e-08 269.849841 | ||
#Checking truncated and shortrange operators for exchange in PBCs | ||
#as well as the use of RI metrics for screening | ||
Ne-pbc-shortrange.inp 88 1e-06 890.494623 | ||
Ne-pbc-shortrange-metric.inp 88 1e-06 890.495800 | ||
Ne-pbc-truncated.inp 88 1e-06 890.773794 | ||
Ne-pbc-truncated-metric.inp 88 1e-06 890.780820 | ||
Ne-pbc-shortrange.inp 88 1e-08 890.494623 | ||
Ne-pbc-shortrange-metric.inp 88 1e-08 890.495800 | ||
Ne-pbc-truncated.inp 88 1e-08 890.773794 | ||
Ne-pbc-truncated-metric.inp 88 1e-08 890.780820 | ||
#Checking the use of pseudo-potential and ADMM | ||
SiH4-PBE0-admm-pseudo.inp 88 1e-06 146.188189 | ||
SiH4-PBE0-admm-pseudo.inp 88 1e-08 146.188189 | ||
#Checking open-shell calculation with non-singlet ground state | ||
CH3-PBE-uks.inp 88 1e-06 265.243216 | ||
#Checking singlet, triplet, spin-conserving, spin-flip and SOC | ||
Ar-HF-2p-SOC-rcs.inp 88 1e-06 261.348884 | ||
Ar-HF-2p-SOC-os.inp 88 1e-06 261.347343 | ||
Ar-HF-2p-SOC-rcs.inp 88 1e-08 261.348884 | ||
Ar-HF-2p-SOC-os.inp 88 1e-08 261.347343 | ||
#EOF |