From 331bf4280e650e5ff8ae324986a4fff92f119df0 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 9 Nov 2021 11:05:26 +0100 Subject: [PATCH] Add data from QUEST#6 main paper --- docs/examples/CT1.tex | 66 + docs/examples/CT2.tex | 64 + docs/examples/hcl-CT1-addon.tex | 24 + docs/examples/other/CT2-TBEQ.tex | 64 + .../abs/aminobenzonitrile_ADC(2)_cc-pVQZ.dat | 11 + .../abs/aminobenzonitrile_ADC(2)_cc-pVTZ.dat | 11 + .../aminobenzonitrile_ADC(2.5)_cc-pVQZ.dat | 11 + .../aminobenzonitrile_ADC(2.5)_cc-pVTZ.dat | 11 + .../abs/aminobenzonitrile_ADC(3)_cc-pVQZ.dat | 11 + .../abs/aminobenzonitrile_ADC(3)_cc-pVTZ.dat | 11 + .../abs/aminobenzonitrile_BSE@HF_cc-pVQZ.dat | 11 + .../abs/aminobenzonitrile_BSE@HF_cc-pVTZ.dat | 11 + .../aminobenzonitrile_BSE@PBE0_cc-pVQZ.dat | 11 + .../aminobenzonitrile_BSE@PBE0_cc-pVTZ.dat | 11 + .../abs/aminobenzonitrile_CC2_cc-pVQZ.dat | 11 + .../abs/aminobenzonitrile_CC2_cc-pVTZ.dat | 11 + .../abs/aminobenzonitrile_CC3_cc-pVDZ.dat | 11 + .../abs/aminobenzonitrile_CC3_cc-pVQZ.dat | 11 + .../abs/aminobenzonitrile_CC3_cc-pVTZ.dat | 11 + .../aminobenzonitrile_CCSD(T)(a)*_cc-pVQZ.dat | 11 + .../aminobenzonitrile_CCSD(T)(a)*_cc-pVTZ.dat | 11 + .../aminobenzonitrile_CCSDR(3)_cc-pVQZ.dat | 11 + .../aminobenzonitrile_CCSDR(3)_cc-pVTZ.dat | 11 + .../aminobenzonitrile_CCSDT-3_aug-cc-pVTZ.dat | 11 + .../abs/aminobenzonitrile_CCSDT-3_cc-pVDZ.dat | 11 + .../abs/aminobenzonitrile_CCSDT-3_cc-pVQZ.dat | 11 + .../abs/aminobenzonitrile_CCSDT-3_cc-pVTZ.dat | 11 + .../abs/aminobenzonitrile_CCSDT_cc-pVDZ.dat | 11 + .../aminobenzonitrile_CCSD_aug-cc-pVTZ.dat | 11 + .../abs/aminobenzonitrile_CCSD_cc-pVDZ.dat | 11 + .../abs/aminobenzonitrile_CCSD_cc-pVQZ.dat | 11 + .../abs/aminobenzonitrile_CCSD_cc-pVTZ.dat | 11 + .../abs/aminobenzonitrile_CIS(D)_cc-pVQZ.dat | 11 + .../abs/aminobenzonitrile_CIS(D)_cc-pVTZ.dat | 11 + .../abs/aminobenzonitrile_EOM-MP2_cc-pVQZ.dat | 11 + .../abs/aminobenzonitrile_EOM-MP2_cc-pVTZ.dat | 11 + .../data/abs/aminobenzonitrile_Exp._Litt..dat | 11 + .../abs/aminobenzonitrile_RPA(D)_cc-pVQZ.dat | 11 + .../abs/aminobenzonitrile_RPA(D)_cc-pVTZ.dat | 11 + .../abs/aminobenzonitrile_SOPPA_cc-pVQZ.dat | 11 + .../abs/aminobenzonitrile_SOPPA_cc-pVTZ.dat | 11 + .../abs/aminobenzonitrile_TBE_aug-cc-pVQZ.dat | 11 + .../abs/aminobenzonitrile_TBE_aug-cc-pVTZ.dat | 11 + .../abs/aminobenzonitrile_TBE_cc-pVQZ.dat | 11 + .../abs/aminobenzonitrile_TBE_cc-pVTZ.dat | 11 + static/data/abs/aniline_ADC(2)_cc-pVQZ.dat | 11 + static/data/abs/aniline_ADC(2)_cc-pVTZ.dat | 11 + static/data/abs/aniline_ADC(2.5)_cc-pVQZ.dat | 11 + static/data/abs/aniline_ADC(2.5)_cc-pVTZ.dat | 11 + static/data/abs/aniline_ADC(3)_cc-pVQZ.dat | 11 + static/data/abs/aniline_ADC(3)_cc-pVTZ.dat | 11 + static/data/abs/aniline_BSE@HF_cc-pVQZ.dat | 11 + static/data/abs/aniline_BSE@HF_cc-pVTZ.dat | 11 + static/data/abs/aniline_BSE@PBE0_cc-pVQZ.dat | 11 + static/data/abs/aniline_BSE@PBE0_cc-pVTZ.dat | 11 + static/data/abs/aniline_CC2_cc-pVQZ.dat | 11 + static/data/abs/aniline_CC2_cc-pVTZ.dat | 11 + static/data/abs/aniline_CC3_cc-pVDZ.dat | 11 + static/data/abs/aniline_CC3_cc-pVQZ.dat | 11 + static/data/abs/aniline_CC3_cc-pVTZ.dat | 11 + .../data/abs/aniline_CCSD(T)(a)*_cc-pVQZ.dat | 11 + .../data/abs/aniline_CCSD(T)(a)*_cc-pVTZ.dat | 11 + static/data/abs/aniline_CCSDR(3)_cc-pVQZ.dat | 11 + static/data/abs/aniline_CCSDR(3)_cc-pVTZ.dat | 11 + .../data/abs/aniline_CCSDT-3_aug-cc-pVTZ.dat | 11 + static/data/abs/aniline_CCSDT-3_cc-pVDZ.dat | 11 + static/data/abs/aniline_CCSDT-3_cc-pVQZ.dat | 11 + static/data/abs/aniline_CCSDT-3_cc-pVTZ.dat | 11 + static/data/abs/aniline_CCSDT_cc-pVDZ.dat | 11 + static/data/abs/aniline_CCSD_aug-cc-pVTZ.dat | 11 + static/data/abs/aniline_CCSD_cc-pVDZ.dat | 11 + static/data/abs/aniline_CCSD_cc-pVQZ.dat | 11 + static/data/abs/aniline_CCSD_cc-pVTZ.dat | 11 + static/data/abs/aniline_CIS(D)_cc-pVQZ.dat | 11 + static/data/abs/aniline_CIS(D)_cc-pVTZ.dat | 11 + static/data/abs/aniline_EOM-MP2_cc-pVQZ.dat | 11 + static/data/abs/aniline_EOM-MP2_cc-pVTZ.dat | 11 + static/data/abs/aniline_Exp._Litt..dat | 11 + static/data/abs/aniline_RPA(D)_cc-pVQZ.dat | 11 + static/data/abs/aniline_RPA(D)_cc-pVTZ.dat | 11 + static/data/abs/aniline_SOPPA_cc-pVQZ.dat | 11 + static/data/abs/aniline_SOPPA_cc-pVTZ.dat | 11 + static/data/abs/aniline_TBE_aug-cc-pVQZ.dat | 11 + static/data/abs/aniline_TBE_aug-cc-pVTZ.dat | 11 + static/data/abs/aniline_TBE_cc-pVQZ.dat | 11 + static/data/abs/aniline_TBE_cc-pVTZ.dat | 11 + static/data/abs/azulene_ADC(2)_cc-pVQZ.dat | 12 + static/data/abs/azulene_ADC(2)_cc-pVTZ.dat | 12 + static/data/abs/azulene_ADC(2.5)_cc-pVQZ.dat | 12 + static/data/abs/azulene_ADC(2.5)_cc-pVTZ.dat | 12 + static/data/abs/azulene_ADC(3)_cc-pVQZ.dat | 12 + static/data/abs/azulene_ADC(3)_cc-pVTZ.dat | 12 + static/data/abs/azulene_BSE@HF_cc-pVQZ.dat | 12 + static/data/abs/azulene_BSE@HF_cc-pVTZ.dat | 12 + static/data/abs/azulene_BSE@PBE0_cc-pVQZ.dat | 12 + static/data/abs/azulene_BSE@PBE0_cc-pVTZ.dat | 12 + static/data/abs/azulene_CC2_cc-pVQZ.dat | 12 + static/data/abs/azulene_CC2_cc-pVTZ.dat | 12 + static/data/abs/azulene_CC3_cc-pVDZ.dat | 12 + static/data/abs/azulene_CC3_cc-pVQZ.dat | 12 + static/data/abs/azulene_CC3_cc-pVTZ.dat | 12 + .../data/abs/azulene_CCSD(T)(a)*_cc-pVQZ.dat | 12 + .../data/abs/azulene_CCSD(T)(a)*_cc-pVTZ.dat | 12 + static/data/abs/azulene_CCSDR(3)_cc-pVQZ.dat | 12 + static/data/abs/azulene_CCSDR(3)_cc-pVTZ.dat | 12 + static/data/abs/azulene_CCSDT-3_cc-pVDZ.dat | 12 + static/data/abs/azulene_CCSDT-3_cc-pVQZ.dat | 12 + static/data/abs/azulene_CCSDT-3_cc-pVTZ.dat | 12 + static/data/abs/azulene_CCSDT_cc-pVDZ.dat | 12 + static/data/abs/azulene_CCSD_aug-cc-pVTZ.dat | 12 + static/data/abs/azulene_CCSD_cc-pVDZ.dat | 12 + static/data/abs/azulene_CCSD_cc-pVQZ.dat | 12 + static/data/abs/azulene_CCSD_cc-pVTZ.dat | 12 + static/data/abs/azulene_CIS(D)_cc-pVQZ.dat | 12 + static/data/abs/azulene_CIS(D)_cc-pVTZ.dat | 12 + static/data/abs/azulene_EOM-MP2_cc-pVQZ.dat | 12 + static/data/abs/azulene_EOM-MP2_cc-pVTZ.dat | 12 + static/data/abs/azulene_Exp._Litt..dat | 12 + static/data/abs/azulene_RPA(D)_cc-pVQZ.dat | 12 + static/data/abs/azulene_RPA(D)_cc-pVTZ.dat | 12 + static/data/abs/azulene_SOPPA_cc-pVQZ.dat | 12 + static/data/abs/azulene_SOPPA_cc-pVTZ.dat | 12 + static/data/abs/azulene_TBE_aug-cc-pVQZ.dat | 12 + static/data/abs/azulene_TBE_aug-cc-pVTZ.dat | 12 + static/data/abs/azulene_TBE_cc-pVQZ.dat | 12 + static/data/abs/azulene_TBE_cc-pVTZ.dat | 12 + .../data/abs/benzonitrile_ADC(2)_cc-pVQZ.dat | 11 + .../data/abs/benzonitrile_ADC(2)_cc-pVTZ.dat | 11 + .../abs/benzonitrile_ADC(2.5)_cc-pVQZ.dat | 11 + .../abs/benzonitrile_ADC(2.5)_cc-pVTZ.dat | 11 + .../data/abs/benzonitrile_ADC(3)_cc-pVQZ.dat | 11 + .../data/abs/benzonitrile_ADC(3)_cc-pVTZ.dat | 11 + .../data/abs/benzonitrile_BSE@HF_cc-pVQZ.dat | 11 + .../data/abs/benzonitrile_BSE@HF_cc-pVTZ.dat | 11 + .../abs/benzonitrile_BSE@PBE0_cc-pVQZ.dat | 11 + .../abs/benzonitrile_BSE@PBE0_cc-pVTZ.dat | 11 + static/data/abs/benzonitrile_CC2_cc-pVQZ.dat | 11 + static/data/abs/benzonitrile_CC2_cc-pVTZ.dat | 11 + static/data/abs/benzonitrile_CC3_cc-pVDZ.dat | 11 + static/data/abs/benzonitrile_CC3_cc-pVQZ.dat | 11 + static/data/abs/benzonitrile_CC3_cc-pVTZ.dat | 11 + .../abs/benzonitrile_CCSD(T)(a)*_cc-pVQZ.dat | 11 + .../abs/benzonitrile_CCSD(T)(a)*_cc-pVTZ.dat | 11 + .../abs/benzonitrile_CCSDR(3)_cc-pVQZ.dat | 11 + .../abs/benzonitrile_CCSDR(3)_cc-pVTZ.dat | 11 + .../abs/benzonitrile_CCSDT-3_aug-cc-pVTZ.dat | 11 + .../data/abs/benzonitrile_CCSDT-3_cc-pVDZ.dat | 11 + .../data/abs/benzonitrile_CCSDT-3_cc-pVQZ.dat | 11 + .../data/abs/benzonitrile_CCSDT-3_cc-pVTZ.dat | 11 + .../data/abs/benzonitrile_CCSDT_cc-pVDZ.dat | 11 + .../abs/benzonitrile_CCSD_aug-cc-pVTZ.dat | 11 + static/data/abs/benzonitrile_CCSD_cc-pVDZ.dat | 11 + static/data/abs/benzonitrile_CCSD_cc-pVQZ.dat | 11 + static/data/abs/benzonitrile_CCSD_cc-pVTZ.dat | 11 + .../data/abs/benzonitrile_CIS(D)_cc-pVQZ.dat | 11 + .../data/abs/benzonitrile_CIS(D)_cc-pVTZ.dat | 11 + .../data/abs/benzonitrile_EOM-MP2_cc-pVQZ.dat | 11 + .../data/abs/benzonitrile_EOM-MP2_cc-pVTZ.dat | 11 + .../data/abs/benzonitrile_RPA(D)_cc-pVQZ.dat | 11 + .../data/abs/benzonitrile_RPA(D)_cc-pVTZ.dat | 11 + .../data/abs/benzonitrile_SOPPA_cc-pVQZ.dat | 11 + .../data/abs/benzonitrile_SOPPA_cc-pVTZ.dat | 11 + .../data/abs/benzonitrile_TBE_aug-cc-pVQZ.dat | 11 + .../data/abs/benzonitrile_TBE_aug-cc-pVTZ.dat | 11 + static/data/abs/benzonitrile_TBE_cc-pVQZ.dat | 11 + static/data/abs/benzonitrile_TBE_cc-pVTZ.dat | 11 + .../abs/benzothiadiazole_ADC(2)_cc-pVQZ.dat | 11 + .../abs/benzothiadiazole_ADC(2)_cc-pVTZ.dat | 11 + .../abs/benzothiadiazole_ADC(2.5)_cc-pVQZ.dat | 11 + .../abs/benzothiadiazole_ADC(2.5)_cc-pVTZ.dat | 11 + .../abs/benzothiadiazole_ADC(3)_cc-pVQZ.dat | 11 + .../abs/benzothiadiazole_ADC(3)_cc-pVTZ.dat | 11 + .../abs/benzothiadiazole_BSE@HF_cc-pVQZ.dat | 11 + .../abs/benzothiadiazole_BSE@HF_cc-pVTZ.dat | 11 + .../abs/benzothiadiazole_BSE@PBE0_cc-pVQZ.dat | 11 + .../abs/benzothiadiazole_BSE@PBE0_cc-pVTZ.dat | 11 + .../data/abs/benzothiadiazole_CC2_cc-pVQZ.dat | 11 + .../data/abs/benzothiadiazole_CC2_cc-pVTZ.dat | 11 + .../data/abs/benzothiadiazole_CC3_cc-pVDZ.dat | 11 + .../data/abs/benzothiadiazole_CC3_cc-pVQZ.dat | 11 + .../data/abs/benzothiadiazole_CC3_cc-pVTZ.dat | 11 + .../benzothiadiazole_CCSD(T)(a)*_cc-pVQZ.dat | 11 + .../benzothiadiazole_CCSD(T)(a)*_cc-pVTZ.dat | 11 + .../abs/benzothiadiazole_CCSDR(3)_cc-pVQZ.dat | 11 + .../abs/benzothiadiazole_CCSDR(3)_cc-pVTZ.dat | 11 + .../benzothiadiazole_CCSDT-3_aug-cc-pVTZ.dat | 11 + .../abs/benzothiadiazole_CCSDT-3_cc-pVDZ.dat | 11 + .../abs/benzothiadiazole_CCSDT-3_cc-pVQZ.dat | 11 + .../abs/benzothiadiazole_CCSDT-3_cc-pVTZ.dat | 11 + .../abs/benzothiadiazole_CCSDT_cc-pVDZ.dat | 11 + .../abs/benzothiadiazole_CCSD_aug-cc-pVTZ.dat | 11 + .../abs/benzothiadiazole_CCSD_cc-pVDZ.dat | 11 + .../abs/benzothiadiazole_CCSD_cc-pVQZ.dat | 11 + .../abs/benzothiadiazole_CCSD_cc-pVTZ.dat | 11 + .../abs/benzothiadiazole_CIS(D)_cc-pVQZ.dat | 11 + .../abs/benzothiadiazole_CIS(D)_cc-pVTZ.dat | 11 + .../abs/benzothiadiazole_EOM-MP2_cc-pVQZ.dat | 11 + .../abs/benzothiadiazole_EOM-MP2_cc-pVTZ.dat | 11 + .../data/abs/benzothiadiazole_Exp._Litt..dat | 11 + .../abs/benzothiadiazole_RPA(D)_cc-pVQZ.dat | 11 + .../abs/benzothiadiazole_RPA(D)_cc-pVTZ.dat | 11 + .../abs/benzothiadiazole_SOPPA_cc-pVQZ.dat | 11 + .../abs/benzothiadiazole_SOPPA_cc-pVTZ.dat | 11 + .../abs/benzothiadiazole_TBE_aug-cc-pVQZ.dat | 11 + .../abs/benzothiadiazole_TBE_aug-cc-pVTZ.dat | 11 + .../data/abs/benzothiadiazole_TBE_cc-pVQZ.dat | 11 + .../data/abs/benzothiadiazole_TBE_cc-pVTZ.dat | 11 + .../abs/beta-dipeptide_ADC(2)_cc-pVQZ.dat | 12 + .../abs/beta-dipeptide_ADC(2)_cc-pVTZ.dat | 12 + .../abs/beta-dipeptide_ADC(2.5)_cc-pVQZ.dat | 12 + .../abs/beta-dipeptide_ADC(2.5)_cc-pVTZ.dat | 12 + .../abs/beta-dipeptide_ADC(3)_cc-pVQZ.dat | 12 + .../abs/beta-dipeptide_ADC(3)_cc-pVTZ.dat | 12 + .../abs/beta-dipeptide_BSE@HF_cc-pVQZ.dat | 12 + .../abs/beta-dipeptide_BSE@HF_cc-pVTZ.dat | 12 + .../abs/beta-dipeptide_BSE@PBE0_cc-pVQZ.dat | 12 + .../abs/beta-dipeptide_BSE@PBE0_cc-pVTZ.dat | 12 + .../data/abs/beta-dipeptide_CC2_cc-pVQZ.dat | 12 + .../data/abs/beta-dipeptide_CC2_cc-pVTZ.dat | 12 + .../data/abs/beta-dipeptide_CC3_cc-pVDZ.dat | 12 + .../data/abs/beta-dipeptide_CC3_cc-pVQZ.dat | 12 + .../data/abs/beta-dipeptide_CC3_cc-pVTZ.dat | 12 + .../beta-dipeptide_CCSD(T)(a)*_cc-pVQZ.dat | 12 + .../beta-dipeptide_CCSD(T)(a)*_cc-pVTZ.dat | 12 + .../abs/beta-dipeptide_CCSDR(3)_cc-pVQZ.dat | 12 + .../abs/beta-dipeptide_CCSDR(3)_cc-pVTZ.dat | 12 + .../abs/beta-dipeptide_CCSDT-3_cc-pVDZ.dat | 12 + .../abs/beta-dipeptide_CCSDT-3_cc-pVQZ.dat | 12 + .../abs/beta-dipeptide_CCSDT-3_cc-pVTZ.dat | 12 + .../data/abs/beta-dipeptide_CCSDT_cc-pVDZ.dat | 12 + .../data/abs/beta-dipeptide_CCSD_cc-pVDZ.dat | 12 + .../data/abs/beta-dipeptide_CCSD_cc-pVQZ.dat | 12 + .../data/abs/beta-dipeptide_CCSD_cc-pVTZ.dat | 12 + .../abs/beta-dipeptide_CIS(D)_cc-pVQZ.dat | 12 + .../abs/beta-dipeptide_CIS(D)_cc-pVTZ.dat | 12 + .../abs/beta-dipeptide_EOM-MP2_cc-pVQZ.dat | 12 + .../abs/beta-dipeptide_EOM-MP2_cc-pVTZ.dat | 12 + .../abs/beta-dipeptide_RPA(D)_cc-pVQZ.dat | 12 + .../abs/beta-dipeptide_RPA(D)_cc-pVTZ.dat | 12 + .../data/abs/beta-dipeptide_SOPPA_cc-pVQZ.dat | 12 + .../data/abs/beta-dipeptide_SOPPA_cc-pVTZ.dat | 12 + .../data/abs/beta-dipeptide_TBE_cc-pVQZ.dat | 12 + .../data/abs/beta-dipeptide_TBE_cc-pVTZ.dat | 12 + ...methylaminobenzonitrile_ADC(2)_cc-pVQZ.dat | 11 + ...methylaminobenzonitrile_ADC(2)_cc-pVTZ.dat | 11 + ...thylaminobenzonitrile_ADC(2.5)_cc-pVQZ.dat | 11 + ...thylaminobenzonitrile_ADC(2.5)_cc-pVTZ.dat | 11 + ...methylaminobenzonitrile_ADC(3)_cc-pVQZ.dat | 11 + ...methylaminobenzonitrile_ADC(3)_cc-pVTZ.dat | 11 + ...methylaminobenzonitrile_BSE@HF_cc-pVQZ.dat | 11 + ...methylaminobenzonitrile_BSE@HF_cc-pVTZ.dat | 11 + ...thylaminobenzonitrile_BSE@PBE0_cc-pVQZ.dat | 11 + ...thylaminobenzonitrile_BSE@PBE0_cc-pVTZ.dat | 11 + .../dimethylaminobenzonitrile_CC2_cc-pVQZ.dat | 11 + .../dimethylaminobenzonitrile_CC2_cc-pVTZ.dat | 11 + .../dimethylaminobenzonitrile_CC3_cc-pVDZ.dat | 11 + .../dimethylaminobenzonitrile_CC3_cc-pVQZ.dat | 11 + .../dimethylaminobenzonitrile_CC3_cc-pVTZ.dat | 11 + ...laminobenzonitrile_CCSD(T)(a)*_cc-pVQZ.dat | 11 + ...laminobenzonitrile_CCSD(T)(a)*_cc-pVTZ.dat | 11 + ...thylaminobenzonitrile_CCSDR(3)_cc-pVQZ.dat | 11 + ...thylaminobenzonitrile_CCSDR(3)_cc-pVTZ.dat | 11 + ...ethylaminobenzonitrile_CCSDT-3_cc-pVDZ.dat | 11 + ...ethylaminobenzonitrile_CCSDT-3_cc-pVQZ.dat | 11 + ...ethylaminobenzonitrile_CCSDT-3_cc-pVTZ.dat | 11 + ...imethylaminobenzonitrile_CCSDT_cc-pVDZ.dat | 11 + ...thylaminobenzonitrile_CCSD_aug-cc-pVTZ.dat | 11 + ...dimethylaminobenzonitrile_CCSD_cc-pVDZ.dat | 11 + ...dimethylaminobenzonitrile_CCSD_cc-pVQZ.dat | 11 + ...dimethylaminobenzonitrile_CCSD_cc-pVTZ.dat | 11 + ...methylaminobenzonitrile_CIS(D)_cc-pVQZ.dat | 11 + ...methylaminobenzonitrile_CIS(D)_cc-pVTZ.dat | 11 + ...ethylaminobenzonitrile_EOM-MP2_cc-pVQZ.dat | 11 + ...ethylaminobenzonitrile_EOM-MP2_cc-pVTZ.dat | 11 + .../dimethylaminobenzonitrile_Exp._Litt..dat | 11 + ...methylaminobenzonitrile_RPA(D)_cc-pVQZ.dat | 11 + ...methylaminobenzonitrile_RPA(D)_cc-pVTZ.dat | 11 + ...imethylaminobenzonitrile_SOPPA_cc-pVQZ.dat | 11 + ...imethylaminobenzonitrile_SOPPA_cc-pVTZ.dat | 11 + ...ethylaminobenzonitrile_TBE_aug-cc-pVQZ.dat | 11 + ...ethylaminobenzonitrile_TBE_aug-cc-pVTZ.dat | 11 + .../dimethylaminobenzonitrile_TBE_cc-pVQZ.dat | 11 + .../dimethylaminobenzonitrile_TBE_cc-pVTZ.dat | 11 + .../abs/dimethylaniline_ADC(2)_cc-pVQZ.dat | 12 + .../abs/dimethylaniline_ADC(2)_cc-pVTZ.dat | 12 + .../abs/dimethylaniline_ADC(2.5)_cc-pVQZ.dat | 12 + .../abs/dimethylaniline_ADC(2.5)_cc-pVTZ.dat | 12 + .../abs/dimethylaniline_ADC(3)_cc-pVQZ.dat | 12 + .../abs/dimethylaniline_ADC(3)_cc-pVTZ.dat | 12 + .../abs/dimethylaniline_BSE@HF_cc-pVQZ.dat | 12 + .../abs/dimethylaniline_BSE@HF_cc-pVTZ.dat | 12 + .../abs/dimethylaniline_BSE@PBE0_cc-pVQZ.dat | 12 + .../abs/dimethylaniline_BSE@PBE0_cc-pVTZ.dat | 12 + .../data/abs/dimethylaniline_CC2_cc-pVQZ.dat | 12 + .../data/abs/dimethylaniline_CC2_cc-pVTZ.dat | 12 + .../data/abs/dimethylaniline_CC3_cc-pVDZ.dat | 12 + .../data/abs/dimethylaniline_CC3_cc-pVQZ.dat | 12 + .../data/abs/dimethylaniline_CC3_cc-pVTZ.dat | 12 + .../dimethylaniline_CCSD(T)(a)*_cc-pVQZ.dat | 12 + .../dimethylaniline_CCSD(T)(a)*_cc-pVTZ.dat | 12 + .../abs/dimethylaniline_CCSDR(3)_cc-pVQZ.dat | 12 + .../abs/dimethylaniline_CCSDR(3)_cc-pVTZ.dat | 12 + .../abs/dimethylaniline_CCSDT-3_cc-pVDZ.dat | 12 + .../abs/dimethylaniline_CCSDT-3_cc-pVQZ.dat | 12 + .../abs/dimethylaniline_CCSDT-3_cc-pVTZ.dat | 12 + .../abs/dimethylaniline_CCSDT_cc-pVDZ.dat | 12 + .../abs/dimethylaniline_CCSD_aug-cc-pVTZ.dat | 12 + .../data/abs/dimethylaniline_CCSD_cc-pVDZ.dat | 12 + .../data/abs/dimethylaniline_CCSD_cc-pVQZ.dat | 12 + .../data/abs/dimethylaniline_CCSD_cc-pVTZ.dat | 12 + .../abs/dimethylaniline_CIS(D)_cc-pVQZ.dat | 12 + .../abs/dimethylaniline_CIS(D)_cc-pVTZ.dat | 12 + .../abs/dimethylaniline_EOM-MP2_cc-pVQZ.dat | 12 + .../abs/dimethylaniline_EOM-MP2_cc-pVTZ.dat | 12 + .../data/abs/dimethylaniline_Exp._Litt..dat | 12 + .../abs/dimethylaniline_RPA(D)_cc-pVQZ.dat | 12 + .../abs/dimethylaniline_RPA(D)_cc-pVTZ.dat | 12 + .../abs/dimethylaniline_SOPPA_cc-pVQZ.dat | 12 + .../abs/dimethylaniline_SOPPA_cc-pVTZ.dat | 12 + .../abs/dimethylaniline_TBE_aug-cc-pVQZ.dat | 12 + .../abs/dimethylaniline_TBE_aug-cc-pVTZ.dat | 12 + .../data/abs/dimethylaniline_TBE_cc-pVQZ.dat | 12 + .../data/abs/dimethylaniline_TBE_cc-pVTZ.dat | 12 + static/data/abs/dipeptide_ADC(2)_cc-pVQZ.dat | 11 + static/data/abs/dipeptide_ADC(2)_cc-pVTZ.dat | 11 + 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mode 100644 index 00000000..a6cf3ecb --- /dev/null +++ b/docs/examples/CT1.tex @@ -0,0 +1,66 @@ +\newcommand{\DZ}{cc-pVDZ} +\newcommand{\TZ}{cc-pVTZ} +\newcommand{\QZ}{cc-pVQZ} + +\newcommand{\AVDZ}{aug-cc-pVDZ} +\newcommand{\AVTZ}{aug-cc-pVTZ} +\newcommand{\AVQZ}{aug-cc-pVQZ} + +\begin{dfbOptions} + \format{CT1} + \initialState[Dipeptide]{^1A^\prime} + \initialState[$\beta$-Dipeptide]{^1A^\prime} + \excludecolumns{2,3,4,16,18,19,21} + \set{QUEST#6}{0} + \geometry{CC3}{cc-pVTZ} + \geometry[Dimethylaminobenzonitrile]{CCSD(T)}{cc-pVTZ} + \geometry[Dimethylaniline]{CCSD(T)}{cc-pVTZ} + \geometry[Dipeptide]{MP2}{6-31G*} + \geometry[$\beta$-Dipeptide]{MP2}{6-31G*} + \geometry[Hydrogen Chloride]{CC3}{aug-cc-pVTZ} + \geometry[Nitrodimethylaniline]{CCSD(T)}{cc-pVTZ} + \geometry[Nitropyridine]{CCSD(T)}{cc-pVTZ} + \geometry[N-Phenylpyrrole]{CCSD(T)}{cc-pVTZ} + \geometry[Twisted Dimethylaniline]{CCSD(T)}{cc-pVTZ} + \geometry[Twisted N-Phenylpyrrole]{CCSD(T)}{cc-pVTZ} +\end{dfbOptions} + + + +\begin{tabular} + & & \multicolumn{3}{c}{{\TZ}} & \multicolumn{4}{c}{{\DZ}} & \multicolumn{4}{c}{{\TZ}} & \multicolumn{3}{c}{{\AVTZ}} & \multicolumn{2}{c}{{\AVQZ}} & \multicolumn{4}{c}{Litt.} \\ +Molecule & State &$d^{\text{CT}}_{\text{CAM}}$&$r^{\text{eh}}_{\text{ADC}}$ &$r^{\text{eh}}_{\text{BSE}}$ + & CCSD & CCSDT-3 & CC3 & CCSDT & CCSD & CCSDT-3 & CC3 & TBE & CCSD& CCSDT-3& TBE &$\Delta\Delta E^{\text{CC2}}_{\text{AQZ}} $ & TBE & Th. & Th. & Exp. & Exp.\\ +Aminobenzonitrile & 2 $A_1$ ($\pi \rightarrow \pi^\star$)& 1.15 & 1.01 & 2.05 & 5.53 & 5.43 & 5.39 & 5.39 & 5.41 & 5.30 & 5.25 & 5.26 & 5.23 & 5.13 & 5.09 & 0.00 & 5.09 & 4.98$^a$& 5.13$^b$& 4.76$^c$ &\\ +Aniline & 2 $A_1$ ($\pi \rightarrow \pi^\star$) & 1.02 & 0.83 & 1.91 & 6.16 & 6.08 & 6.04 & 6.05 & 5.99 & 5.90 & 5.86 & 5.87 & 5.60 & 5.53 & 5.50 & -0.02 & 5.48 & 5.42$^d$& 5.34$^e$& 5.39$^f$& \\ +Azulene & 2 $A_1$ ($\pi \rightarrow \pi^\star$) & 1.16 & 1.06 & 2.36 & 4.12 & 4.01 & 3.98 & 3.99 & 4.02 & 3.92 & 3.88 & 3.89 & 3.97 & & 3.85 & 0.00 & 3.84 & 3.81$^g$& 3.46$^h$& 3.56$^i$& 3.57$^j$\\ + & 2 $B_2$ ($\pi \rightarrow \pi^\star$) & 1.02 & 0.95 & 2.43 & 4.89 & 4.68 & 4.60 & 4.62 & 4.82 & 4.61 & 4.52 & 4.55 & 4.78 & & 4.50 & -0.01 & 4.49 & 4.15$^g$& 4.13$^h$& 4.23$^k$ &\\ +Benzonitrile & 1 $A_2$ ($\pi_{\text{CN}} \rightarrow \pi^\star$) + & 1.17 & 1.18 & 1.73 & 7.48 & 7.31 & 7.25 & 7.27 & 7.33 & 7.15 & 7.08 & 7.10 & 7.28 & 7.10 & 7.05 & 0.00 & 7.05 & 7.37$^a$ &&&\\ +Benzothiadiazole & 1 $B_2$ ($\pi \rightarrow \pi^\star$)& 1.41 & 1.24 & 2.30 & 4.82 & 4.59 & 4.50 & 4.56 & 4.63 & 4.40 & 4.30 & 4.37 & 4.56 & 4.32 & 4.29 & -0.01 & 4.28 & & & 3.52$^l$ &\\ +Dimethylaminobenzonitrile + & 2 $A_1$ ($\pi \rightarrow \pi^\star$) & 1.48 & 1.44 & 2.15 & 5.20 & 5.10 & 5.05 & 5.06 & 5.10 & 4.99 & 4.93 & 4.94 & 5.02 & & 4.86 & 0.00 & 4.86 & 4.90$^m$& 4.94$^n$& 4.57$^o$& \\ +Dimethylaniline & 1 $B_2$ ($\pi \rightarrow \pi^\star$) & 1.13 & 0.98 & 2.20 & 4.74 & 4.63 & 4.59 & 4.58 & 4.66 & 4.53 & 4.48 & 4.47 & 4.58 & & 4.39 & 0.00 & 4.40 & 4.30$^p$& 4.48$^q$& 4.30$^r$ &\\ + & 2 $A_1$ ($\pi \rightarrow \pi^\star$) & 1.25 & 1.22 & 2.02 & 5.81 & 5.73 & 5.68 & 5.69 & 5.68 & 5.58 & 5.53 & 5.54 & 5.54 & & 5.40 & 0.00 & 5.40 & 5.06$^p$& & 5.16$^r$ &\\ +Dipeptide & 7 $A^{\prime\prime}$ ($n_1 \rightarrow \pi_2^\star$) & 2.17 & 3.62 & 3.35 & 9.07 & 8.53 & 8.28 & 8.39 & 8.92 & 8.31 & 8.04 & 8.15 & & & & & & 8.07$^s$ & 8.33$^t$ &&\\ +$\beta$-Dipeptide & 7 $A^\prime$ ($\pi_1 \rightarrow \pi_2^\star$)& 2.36 & 3.16 & 3.11 & 9.13 & 8.85 & 8.72 & 8.77 & 8.90 & 8.59 & & 8.51$^u$& & & & & & 7.99$^s$ & 8.59$^t$&&\\ + & 10 $A^{\prime\prime}$($n_1 \rightarrow \pi_2^\star$) & 2.29 & 4.35 & 3.22 & 9.83 & 9.32 & 9.08 & 9.20 & 9.58 & 9.02 & & 8.90$^u$& & & & & & 9.13$^s$ & 9.08$^t$&&\\ +Hydrogen Chloride & 1 $\Pi$ ($n \rightarrow \sigma^\star$) & 1.05 & 0.95 & 1.66 & 8.29 & 8.24 & 8.23 & 8.23 & 8.18 & 8.12 & 8.11 & 8.10$^v$& 7.91& 7.85 & 7.84$^v$& & 7.88$^w$& 7.86$^x$& 8.23$^y$ & &\\ +Nitroaniline & 2 $A_1$ ($\pi \rightarrow \pi^\star$)& 2.02 & 2.08 & 2.27 & 4.96 & 4.79 & 4.70 & 4.76 & 4.80 & 4.61 & 4.51 & 4.57 & 4.63 & & 4.40 & -0.01 & 4.39 & 4.54$^t$& 4.30$^{z}$&&\\ +Nitrobenzene & 2 $A_1$ ($\pi \rightarrow \pi^\star$) & 1.66 & 1.51 & 2.07 & 6.00 & 5.84 & 5.78 & 5.83 & 5.77 & 5.59 & 5.52 & 5.57 & 5.62 & 5.43 & 5.41 & -0.01& 5.39& 4.99$^{aa}$& 5.27$^{ab}$& 4.62$^{ac}$& 5.11$^{ad}$\\ +Nitrodimethylaniline & 2 $A_1$ ($\pi \rightarrow \pi^\star$)& 2.18 & 2.41 & 2.37 & 4.68 & 4.51 & 4.42 & 4.48 & 4.53 & 4.33 & 4.22 & 4.28 & 4.39 & & 4.14 & -0.01 & 4.13 & & & 3.89$^{ae}$&\\ +Nitropyridine N-Oxide & 2 $A_1$ ($\pi \rightarrow \pi^\star$)& 1.70 & 1.97 & 2.07 & 4.60 & 4.39 & 4.28 & & 4.46 & 4.24 & 4.13 & 4.24$^{af}$& 4.32& 4.10 & 4.10 & 0.00 & 4.10 & 4.32$^{ag}$ & & 3.80$^{ah}$&\\ +N-Phenylpyrrole & 2 $B_2$ ($\pi \rightarrow \pi^\star$)& 2.11 & 2.13 & 2.07 & 6.02 & 5.77 & 5.67 & 5.70 & 5.84 & 5.60 & 5.50 & 5.53 & 5.63 & & 5.32 & 0.00 & 5.32 & 5.52$^t$& 5.21$^{ai}$ &&\\ + & 3 $A_1$ ($\pi \rightarrow \pi^\star$) & 2.28 & 3.54 & 3.54 & 6.72 & 6.33 & 6.17 & 6.24 & 6.52 & 6.14 & 5.97 & 6.04 & 6.34 & & 5.85 & 0.00 & 5.86 & 6.07$^t$& 5.69$^{ai}$& &\\ +Phthalazine & 1 $A_2$ ($n \rightarrow \pi^\star$) & 1.11 & 1.87 & 2.00 & 4.24 & 4.05 & 3.92 & 3.95 & 4.26 & 4.03 & 3.89 & 3.93 & 4.25 & 4.01 & 3.91 & 0.01 & 3.91 & 3.74$^{aj}$& 3.68$^{ak}$ & 3.61$^{al}$& 3.01$^{am}$ \\ + & 1 $B_1$ ($n \rightarrow \pi^\star$) & 1.13 & 1.87 & 1.86 & 4.67 & 4.49 & 4.38 & 4.40 & 4.64 & 4.43 & 4.32 & 4.34 & 4.61 & 4.40 & 4.31 & 0.00 & 4.31 & 4.20$^{aj}$& 4.12$^{ak}$ & 3.91$^{al}$& 3.72$^{am}$ \\ +Quinoxaline & 1 $B_2$ ($\pi \rightarrow \pi^\star$) & 1.51 & 1.76 & 2.42 & 5.20 & 4.99 & 4.90 & 4.95 & 5.00 & 4.79 & 4.69 & 4.74 & 4.91 & 4.69 & 4.64 & -0.01& 4.63 & 4.45$^{aj}$& 4.20$^{ak}$& 4.34$^{al}$& 3.96$^{an}$\\ + & 3 $A_1$ ($\pi \rightarrow \pi^\star$)& 1.12 & 0.97 & 2.18 & 6.13 & 5.97 & 5.90 & 5.89 & 6.01 & 5.84 & 5.76 & 5.75 & 5.91 & 5.75 & 5.66 & -0.01 & 5.65 & & & 5.36$^{al}$& 5.36$^{an}$ \\ + & 2 $B_1$ ($n \rightarrow \pi^\star$) & 1.21 & 1.85 & 2.30 & 6.94 & 6.59 & 6.39 & 6.46 & 6.87 & 6.48 & 6.26 & 6.33 & 6.73 & 6.36 & 6.21 & 0.01 & 6.22 & & & & \\ +Twisted DMABN & 1 $A_2$($n \rightarrow \pi^\star$) & 1.99 & 2.69 & 2.64 & 4.43 & 4.31 & 4.23 & 4.24 & 4.41 & 4.25 & 4.15 & 4.17 & 4.35 & & 4.11 & 0.01 & 4.12 & 4.25$^{ao}$&&& \\ + & 1 $B_1$($n \rightarrow \pi^\star$) & 1.74 & 2.60 & 2.17 & 5.27 & 5.07 & 4.95 & 4.98 & 5.19 & 4.95 & 4.81 & 4.84 & 5.09 & & 4.74 & 0.01 & 4.75 & 5.09$^{ao}$& &&\\ +Twisted PP & 2 $B_2$ ($\pi \rightarrow \pi^\star$)& 2.33 & 3.32 & 3.51 & 6.19 & 5.91 & 5.79 & 5.85 & 6.10 & 5.80 & 5.67 & 5.73 & 5.95 & & 5.58 & 0.00 & 5.58 & 5.79$^{ao}$& 5.35$^{ap}$ &&\\ + & 2 $A_1$ ($\pi \rightarrow \pi^\star$)& 2.38 & 3.32 & 2.96 & 6.37 & 6.09 & 5.97 & 6.03 & 6.18 & 5.89 & 5.76 & 5.82 & 6.00 & & 5.64 & 0.00 & 5.65 & & 5.45$^{ap}$ &&\\ + & 1 $A_2$ ($\pi \rightarrow \pi^\star$)& 2.32 & 3.27 & 3.07 & 6.41 & 6.21 & 6.11 & 6.14 & 6.35 & 6.12 & 6.01 & 6.04 & 6.26 & & 5.95 & 0.01 & 5.95 & & 5.89$^{ap}$ &&\\ + & 1 $B_1$ ($\pi \rightarrow \pi^\star$)& 2.37 & 3.37 & 3.15 & 6.78 & 6.54 & 6.42 & 6.46 & 6.61 & 6.36 & 6.24 & 6.28 & 6.50 & & 6.16 & 0.01 & 6.17 & 6.31$^{ao}$ & &&\\ +\end{tabular} \ No newline at end of file diff --git a/docs/examples/CT2.tex b/docs/examples/CT2.tex new file mode 100644 index 00000000..1c01af9b --- /dev/null +++ b/docs/examples/CT2.tex @@ -0,0 +1,64 @@ +\newcommand{\DZ}{cc-pVDZ} +\newcommand{\TZ}{cc-pVTZ} +\newcommand{\QZ}{cc-pVQZ} + +\newcommand{\AVDZ}{aug-cc-pVDZ} +\newcommand{\AVTZ}{aug-cc-pVTZ} +\newcommand{\AVQZ}{aug-cc-pVQZ} + +\begin{dfbOptions} + \format{CT2} + \initialState[Dipeptide]{^1A^\prime} + \initialState[$\beta$-Dipeptide]{^1A^\prime} + \set{QUEST#6}{0} + \geometry{CC3}{cc-pVTZ} + \geometry[Dimethylaminobenzonitrile]{CCSD(T)}{cc-pVTZ} + \geometry[Dimethylaniline]{CCSD(T)}{cc-pVTZ} + \geometry[Dipeptide]{MP2}{6-31G*} + \geometry[$\beta$-Dipeptide]{MP2}{6-31G*} + \geometry[Hydrogen Chloride]{CC3}{aug-cc-pVTZ} + \geometry[Nitrodimethylaniline]{CCSD(T)}{cc-pVTZ} + \geometry[Nitropyridine]{CCSD(T)}{cc-pVTZ} + \geometry[N-Phenylpyrrole]{CCSD(T)}{cc-pVTZ} + \geometry[Twisted Dimethylaniline]{CCSD(T)}{cc-pVTZ} + \geometry[Twisted N-Phenylpyrrole]{CCSD(T)}{cc-pVTZ} + \defaultBasis{cc-pVTZ} +\end{dfbOptions} + + + +\begin{tabular} + Molecule & State &TBE &CIS(D) &EOM-MP2&SOPPA&RPA(D) &CC2 &CCSD &CCSD(T)(a)* &CCSDR(3) &CCSDT-3 &CC3 &ADC(2) &ADC(3) &ADC(2.5) & BSE@HF & BSE@PBE0 \\ + Aminobenzonitrile& 2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.26 &5.57 &5.61 &4.62 &5.21 &5.26 &5.41 &5.32 &5.31 &5.30 &5.25 &5.16 &5.09 &5.12 &5.22 &5.11 \\ + Aniline &2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.87 &6.19 &6.12 &5.27 &5.85 &5.86 &5.99 &5.91 &5.90 &5.90 &5.86 &5.79 &5.74 &5.76 &5.80 &5.64 \\ + Azulene &2 $A_1$ ($\pi \rightarrow \pi^\star$) &3.89 &4.14 &4.37 &3.27 &3.93 &3.94 &4.02 &3.98 &3.98 &3.92 &3.88 &3.86 &3.65 &3.75 &3.57 &3.45 \\ + &2 $B_2$ ($\pi \rightarrow \pi^\star$) &4.55 &4.78 &5.23 &4.05 &5.14 &4.69 &4.82 &4.69 &4.68 &4.61 &4.52 &4.67 &4.45 &4.56 &4.64 &4.40 \\ + Benzonitrile&1 $A_2$ ($\pi_{\text{CN}} \rightarrow \pi^\star$) + &7.10 &7.85 &7.52 &6.76 &7.69 &7.32 &7.33 &7.17 &7.16 &7.15 &7.08 &7.28 &6.77 &7.03 &7.03 &6.58 \\ + Benzothiadiazole&1 $B_2$ ($\pi \rightarrow \pi^\star$) &4.37 &4.74 &5.03 &3.79 &4.37 &4.47 &4.63 &4.45 &4.44 &4.40 &4.30 &4.46 &4.04 &4.25 &4.16 &3.89 \\ + Dimethylaminobenzonitrile + &2 $A_1$ ($\pi \rightarrow \pi^\star$) &4.94 &5.26 &5.33 &4.20 &4.92 &4.85 &5.10 &5.00 &4.99 &4.99 &4.93 &4.73 &4.87 &4.80 &4.97 &4.89 \\ + Dimethylaniline&1 $B_2$ ($\pi \rightarrow \pi^\star$) &4.47 &4.67 &4.90 &3.92 &4.22 &4.49 &4.66 &4.54 &4.55 &4.53 &4.48 &4.47 &4.51 &4.49 &4.78 &4.56 \\ + &2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.54 &5.95 &5.85 &4.85 &5.63 &5.44 &5.68 &5.59 &5.58 &5.58 &5.53 &5.35 &5.52 &5.44 &5.58 &5.42 \\ + Dipeptide & 7 $A^{\prime\prime}$ ($n_1 \rightarrow \pi_2^\star$) &8.15 &9.51 &9.01 &7.48 &9.37 &7.89 &8.92 &8.37 &8.33 &8.31 &8.04 &7.82 &9.22 &8.52 &9.03 &8.59 \\ + $\beta$-Dipeptide&7 $A^\prime$ ($\pi_1 \rightarrow \pi_2^\star$) &8.51 &8.60 &9.00 &7.96 &8.44 &8.34 &8.90 &8.63 &8.59$^a$ &8.59 &8.46$^b$&8.30 &8.88 &8.59 &9.12 &8.84 \\ + &10 $A^{\prime\prime}$($n_1 \rightarrow \pi_2^\star$) &8.90 &9.71 &9.63 &8.16 &9.67 &8.52 &9.58 &9.14 &9.08$^a$ &9.02 &8.78$^b$&8.45 &9.76$^c$&9.10 &9.67 &9.38 \\ + Hydrogen Chloride&1 $\Pi$ ($n \rightarrow \sigma^\star$) &8.10 &8.32 &7.98 &8.05 &8.07 &8.28 &8.18 &8.10 &8.10 &8.12 &8.11 &8.30 &8.02 &8.16 &8.41 &7.72 \\ + Nitroaniline & 2 $A_1$ ($\pi \rightarrow \pi^\star$) &4.57 &4.75 &5.15 &3.85 &4.36 &4.55 &4.80 &4.67 &4.65 &4.61 &4.51 &4.44 &4.42 &4.43 &4.55 &4.47 \\ + Nitrobenzene& 2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.57 &5.93 &6.11 &4.95 &5.57 &5.63 &5.77 &5.67 &5.64 &5.59 &5.52 &5.55 &5.31 &5.43 &5.47 &5.25 \\ + Nitrodimethylaniline&2 $A_1$ ($\pi \rightarrow \pi^\star$) &4.28 &4.44 &4.89 &3.47 &4.06 &4.18 &4.53 &4.39 &4.37 &4.33 &4.22 &4.05 &4.21 &4.13 &4.30 &4.28 \\ + Nitropyridine N-Oxide&2 $A_1$ ($\pi \rightarrow \pi^\star$)&4.24 &4.26 &4.71 &2.88 &4.52 &4.10 &4.46 &4.31 &4.28 &4.24$^d$ &4.13$^d$&3.62 &4.17 &3.90 &3.85 &4.05 \\ + N-Phenylpyrrole&2 $B_2$ ($\pi \rightarrow \pi^\star$) &5.53 &5.98 &6.06 &5.08 &5.62 &5.55 &5.84 &5.62 &5.61 &5.60 &5.50 &5.57 &5.46 &5.52 &5.59 &5.29 \\ + &3 $A_1$ ($\pi \rightarrow \pi^\star$) &6.04 &6.35 &6.76 &5.66 &6.23 &6.02 &6.52 &6.18 &6.16 &6.14 &5.97 &6.07 &6.16 &6.11 &6.35 &6.03 \\ + Phthalazine &1 $A_2$ ($n \rightarrow \pi^\star$) &3.93 &4.31 &4.47 &3.24 &3.91 &3.78 &4.26 &4.05 &4.04 &4.03 &3.89 &3.79 &4.19 &3.99 &4.39 &3.92 \\ + &1 $B_1$ ($n \rightarrow \pi^\star$) &4.34 &4.75 &4.93 &3.61 &4.27 &4.22 &4.64 &4.46 &4.46 &4.43 &4.32 &4.23 &4.49 &4.36 &4.73 &4.28 \\ + Quinoxaline &1 $B_2$ ($\pi \rightarrow \pi^\star$) &4.74 &5.17 &5.32 &4.05 &4.92 &4.66 &5.00 &4.82 &4.81 &4.79 &4.69 &4.65 &4.64 &4.64 &4.53 &4.28 \\ + &3 $A_1$ ($\pi \rightarrow \pi^\star$) &5.75 &5.90 &6.36 &5.23 &5.43 &5.83 &6.01 &5.86 &5.86 &5.84 &5.76 &5.82 &5.59 &5.71 &6.83 &5.70 \\ + &2 $B_1$ ($n \rightarrow \pi^\star$) &6.33 &6.81 &7.13 &5.79 &6.45 &6.17 &6.87 &6.50 &6.49 &6.48 &6.26 &6.25 &6.79 &6.52 &6.88 &6.42 \\ + Twisted DMABN&1 $A_2$($n \rightarrow \pi^\star$) &4.17 &3.82 &4.55 &3.36 &3.49 &3.89 &4.41 &4.23 &4.23 &4.25 &4.15 &3.84 &4.56 &4.20 &4.61 &4.32 \\ + &1 $B_1$($n \rightarrow \pi^\star$) &4.84 &4.38 &5.33 &4.07 &4.12 &4.50 &5.19 &4.91 &4.91 &4.95 &4.81 &4.50 &5.40 &4.95 &5.34 &5.05 \\ + Twisted PP &2 $B_2$ ($\pi \rightarrow \pi^\star$) &5.73 &5.55 &6.37 &5.23 &5.35 &5.64 &6.10 &5.79 &5.79 &5.80 &5.67 &5.67 &5.87 &5.77 &6.04 &5.65 \\ + &2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.82 &6.09 &6.41 &5.41 &5.81 &5.78 &6.18 &5.92 &5.91 &5.89 &5.76 &5.82 &5.93 &5.87 &6.07 &5.80 \\ + &1 $A_2$ ($\pi \rightarrow \pi^\star$) &6.04 &5.90 &6.63 &5.43 &5.56 &5.92 &6.35 &6.11 &6.11 &6.12 &6.01 &5.90 &6.24 &6.07 &6.41 &6.04 \\ + &1 $B_1$ ($\pi \rightarrow \pi^\star$) &6.28 &6.16 &6.86 &5.69 &5.91 &6.14 &6.61 &6.41 &6.38 &6.36 &6.24 &6.13 &6.57 &6.35 &6.60 &6.27 \\ + \end{tabular} \ No newline at end of file diff --git a/docs/examples/hcl-CT1-addon.tex b/docs/examples/hcl-CT1-addon.tex new file mode 100644 index 00000000..eee22b22 --- /dev/null +++ b/docs/examples/hcl-CT1-addon.tex @@ -0,0 +1,24 @@ +\newcommand{\DZ}{cc-pVDZ} +\newcommand{\TZ}{cc-pVTZ} +\newcommand{\QZ}{cc-pVQZ} + +\newcommand{\AVDZ}{aug-cc-pVDZ} +\newcommand{\AVTZ}{aug-cc-pVTZ} +\newcommand{\AVQZ}{aug-cc-pVQZ} + +\begin{dfbOptions} + \format{CT1} + \excludecolumns{2,3,4,5,6,7,8,9,10,11,12,16,18,19,21} + \set{QUEST#6}{0} + \geometry{CC3}{aug-cc-pVTZ} + \suffix{CT} +\end{dfbOptions} + + + +\begin{tabular} + & & \multicolumn{3}{c}{{\TZ}} & \multicolumn{4}{c}{{\DZ}} & \multicolumn{4}{c}{{\TZ}} & \multicolumn{3}{c}{{\AVTZ}} & \multicolumn{2}{c}{{\AVQZ}} & \multicolumn{4}{c}{Litt.} \\ +Molecule & State &$d^{\text{CT}}_{\text{CAM}}$&$r^{\text{eh}}_{\text{ADC}}$ &$r^{\text{eh}}_{\text{BSE}}$ + & CCSD & CCSDT-3 & CC3 & CCSDT & CCSD & CCSDT-3 & CC3 & TBE & CCSD& CCSDT-3& TBE &$\Delta\Delta E^{\text{CC2}}_{\text{AQZ}} $ & TBE & Th. & Th. & Exp. & Exp.\\ +Hydrogen Chloride & 1 $\Pi$ ($n \rightarrow \sigma^\star$) & 1.05 & 0.95 & 1.66 & 8.29 & 8.24 & 8.23 & 8.23 & 8.18 & 8.12 & 8.11 & 8.10$^v$& 7.91& 7.85 & 7.84$^v$& & 7.88$^w$& 7.86$^x$& 8.23$^y$ & &\\ +\end{tabular} \ No newline at end of file diff --git a/docs/examples/other/CT2-TBEQ.tex b/docs/examples/other/CT2-TBEQ.tex new file mode 100644 index 00000000..745606cc --- /dev/null +++ b/docs/examples/other/CT2-TBEQ.tex @@ -0,0 +1,64 @@ +\newcommand{\DZ}{cc-pVDZ} +\newcommand{\TZ}{cc-pVTZ} +\newcommand{\QZ}{cc-pVQZ} + +\newcommand{\AVDZ}{aug-cc-pVDZ} +\newcommand{\AVTZ}{aug-cc-pVTZ} +\newcommand{\AVQZ}{aug-cc-pVQZ} + +\begin{dfbOptions} + \format{CT2} + \initialState[Dipeptide]{^1A^\prime} + \initialState[$\beta$-Dipeptide]{^1A^\prime} + \set{QUEST#6}{0} + \geometry{CC3}{aug-cc-pVQZ} + \geometry[Dimethylaminobenzonitrile]{CCSD(T)}{cc-pVTZ} + \geometry[Dimethylaniline]{CCSD(T)}{cc-pVTZ} + \geometry[Dipeptide]{MP2}{6-31G*} + \geometry[$\beta$-Dipeptide]{MP2}{6-31G*} + \geometry[Hydrogen Chloride]{CC3}{aug-cc-pVTZ} + \geometry[Nitrodimethylaniline]{CCSD(T)}{cc-pVTZ} + \geometry[Nitropyridine]{CCSD(T)}{cc-pVTZ} + \geometry[N-Phenylpyrrole]{CCSD(T)}{cc-pVTZ} + \geometry[Twisted Dimethylaniline]{CCSD(T)}{cc-pVTZ} + \geometry[Twisted N-Phenylpyrrole]{CCSD(T)}{cc-pVTZ} + \defaultBasis{cc-pVQZ} +\end{dfbOptions} + + + +\begin{tabular} + Molecule & State &TBE &CIS(D) &EOM-MP2&SOPPA&RPA(D) &CC2 &CCSD &CCSD(T)(a)* &CCSDR(3) &CCSDT-3 &CC3 &ADC(2) &ADC(3) &ADC(2.5) & BSE@HF & BSE@PBE0 \\ + Aminobenzonitrile& 2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.26 &5.57 &5.61 &4.62 &5.21 &5.26 &5.41 &5.32 &5.31 &5.30 &5.25 &5.16 &5.09 &5.12 &5.22 &5.11 \\ + Aniline &2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.87 &6.19 &6.12 &5.27 &5.85 &5.86 &5.99 &5.91 &5.90 &5.90 &5.86 &5.79 &5.74 &5.76 &5.80 &5.64 \\ + Azulene &2 $A_1$ ($\pi \rightarrow \pi^\star$) &3.89 &4.14 &4.37 &3.27 &3.93 &3.94 &4.02 &3.98 &3.98 &3.92 &3.88 &3.86 &3.65 &3.75 &3.57 &3.45 \\ + &2 $B_2$ ($\pi \rightarrow \pi^\star$) &4.55 &4.78 &5.23 &4.05 &5.14 &4.69 &4.82 &4.69 &4.68 &4.61 &4.52 &4.67 &4.45 &4.56 &4.64 &4.40 \\ + Benzonitrile&1 $A_2$ ($\pi_{\text{CN}} \rightarrow \pi^\star$) + &7.10 &7.85 &7.52 &6.76 &7.69 &7.32 &7.33 &7.17 &7.16 &7.15 &7.08 &7.28 &6.77 &7.03 &7.03 &6.58 \\ + Benzothiadiazole&1 $B_2$ ($\pi \rightarrow \pi^\star$) &4.37 &4.74 &5.03 &3.79 &4.37 &4.47 &4.63 &4.45 &4.44 &4.40 &4.30 &4.46 &4.04 &4.25 &4.16 &3.89 \\ + Dimethylaminobenzonitrile + &2 $A_1$ ($\pi \rightarrow \pi^\star$) &4.94 &5.26 &5.33 &4.20 &4.92 &4.85 &5.10 &5.00 &4.99 &4.99 &4.93 &4.73 &4.87 &4.80 &4.97 &4.89 \\ + Dimethylaniline&1 $B_2$ ($\pi \rightarrow \pi^\star$) &4.47 &4.67 &4.90 &3.92 &4.22 &4.49 &4.66 &4.54 &4.55 &4.53 &4.48 &4.47 &4.51 &4.49 &4.78 &4.56 \\ + &2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.54 &5.95 &5.85 &4.85 &5.63 &5.44 &5.68 &5.59 &5.58 &5.58 &5.53 &5.35 &5.52 &5.44 &5.58 &5.42 \\ + Dipeptide & 7 $A^{\prime\prime}$ ($n_1 \rightarrow \pi_2^\star$) &8.15 &9.51 &9.01 &7.48 &9.37 &7.89 &8.92 &8.37 &8.33 &8.31 &8.04 &7.82 &9.22 &8.52 &9.03 &8.59 \\ + $\beta$-Dipeptide&7 $A^\prime$ ($\pi_1 \rightarrow \pi_2^\star$) &8.51 &8.60 &9.00 &7.96 &8.44 &8.34 &8.90 &8.63 &8.59$^a$ &8.59 &8.46$^b$&8.30 &8.88 &8.59 &9.12 &8.84 \\ + &10 $A^{\prime\prime}$($n_1 \rightarrow \pi_2^\star$) &8.90 &9.71 &9.63 &8.16 &9.67 &8.52 &9.58 &9.14 &9.08$^a$ &9.02 &8.78$^b$&8.45 &9.76$^c$&9.10 &9.67 &9.38 \\ + Hydrogen Chloride&1 $\Pi$ ($n \rightarrow \sigma^\star$) &8.10 &8.32 &7.98 &8.05 &8.07 &8.28 &8.18 &8.10 &8.10 &8.12 &8.11 &8.30 &8.02 &8.16 &8.41 &7.72 \\ + Nitroaniline & 2 $A_1$ ($\pi \rightarrow \pi^\star$) &4.57 &4.75 &5.15 &3.85 &4.36 &4.55 &4.80 &4.67 &4.65 &4.61 &4.51 &4.44 &4.42 &4.43 &4.55 &4.47 \\ + Nitrobenzene& 2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.57 &5.93 &6.11 &4.95 &5.57 &5.63 &5.77 &5.67 &5.64 &5.59 &5.52 &5.55 &5.31 &5.43 &5.47 &5.25 \\ + Nitrodimethylaniline&2 $A_1$ ($\pi \rightarrow \pi^\star$) &4.28 &4.44 &4.89 &3.47 &4.06 &4.18 &4.53 &4.39 &4.37 &4.33 &4.22 &4.05 &4.21 &4.13 &4.30 &4.28 \\ + Nitropyridine N-Oxide&2 $A_1$ ($\pi \rightarrow \pi^\star$)&4.24 &4.26 &4.71 &2.88 &4.52 &4.10 &4.46 &4.31 &4.28 &4.24$^d$ &4.13$^d$&3.62 &4.17 &3.90 &3.85 &4.05 \\ + N-Phenylpyrrole&2 $B_2$ ($\pi \rightarrow \pi^\star$) &5.53 &5.98 &6.06 &5.08 &5.62 &5.55 &5.84 &5.62 &5.61 &5.60 &5.50 &5.57 &5.46 &5.52 &5.59 &5.29 \\ + &3 $A_1$ ($\pi \rightarrow \pi^\star$) &6.04 &6.35 &6.76 &5.66 &6.23 &6.02 &6.52 &6.18 &6.16 &6.14 &5.97 &6.07 &6.16 &6.11 &6.35 &6.03 \\ + Phthalazine &1 $A_2$ ($n \rightarrow \pi^\star$) &3.93 &4.31 &4.47 &3.24 &3.91 &3.78 &4.26 &4.05 &4.04 &4.03 &3.89 &3.79 &4.19 &3.99 &4.39 &3.92 \\ + &1 $B_1$ ($n \rightarrow \pi^\star$) &4.34 &4.75 &4.93 &3.61 &4.27 &4.22 &4.64 &4.46 &4.46 &4.43 &4.32 &4.23 &4.49 &4.36 &4.73 &4.28 \\ + Quinoxaline &1 $B_2$ ($\pi \rightarrow \pi^\star$) &4.74 &5.17 &5.32 &4.05 &4.92 &4.66 &5.00 &4.82 &4.81 &4.79 &4.69 &4.65 &4.64 &4.64 &4.53 &4.28 \\ + &3 $A_1$ ($\pi \rightarrow \pi^\star$) &5.75 &5.90 &6.36 &5.23 &5.43 &5.83 &6.01 &5.86 &5.86 &5.84 &5.76 &5.82 &5.59 &5.71 &6.83 &5.70 \\ + &2 $B_1$ ($n \rightarrow \pi^\star$) &6.33 &6.81 &7.13 &5.79 &6.45 &6.17 &6.87 &6.50 &6.49 &6.48 &6.26 &6.25 &6.79 &6.52 &6.88 &6.42 \\ + Twisted DMABN&1 $A_2$($n \rightarrow \pi^\star$) &4.17 &3.82 &4.55 &3.36 &3.49 &3.89 &4.41 &4.23 &4.23 &4.25 &4.15 &3.84 &4.56 &4.20 &4.61 &4.32 \\ + &1 $B_1$($n \rightarrow \pi^\star$) &4.84 &4.38 &5.33 &4.07 &4.12 &4.50 &5.19 &4.91 &4.91 &4.95 &4.81 &4.50 &5.40 &4.95 &5.34 &5.05 \\ + Twisted PP &2 $B_2$ ($\pi \rightarrow \pi^\star$) &5.73 &5.55 &6.37 &5.23 &5.35 &5.64 &6.10 &5.79 &5.79 &5.80 &5.67 &5.67 &5.87 &5.77 &6.04 &5.65 \\ + &2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.82 &6.09 &6.41 &5.41 &5.81 &5.78 &6.18 &5.92 &5.91 &5.89 &5.76 &5.82 &5.93 &5.87 &6.07 &5.80 \\ + &1 $A_2$ ($\pi \rightarrow \pi^\star$) &6.04 &5.90 &6.63 &5.43 &5.56 &5.92 &6.35 &6.11 &6.11 &6.12 &6.01 &5.90 &6.24 &6.07 &6.41 &6.04 \\ + &1 $B_1$ ($\pi \rightarrow \pi^\star$) &6.28 &6.16 &6.86 &5.69 &5.91 &6.14 &6.61 &6.41 &6.38 &6.36 &6.24 &6.13 &6.57 &6.35 &6.60 &6.27 \\ + \end{tabular} \ No newline at end of file diff --git a/static/data/abs/aminobenzonitrile_ADC(2)_cc-pVQZ.dat b/static/data/abs/aminobenzonitrile_ADC(2)_cc-pVQZ.dat new file mode 100644 index 00000000..ffeb4192 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_ADC(2)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : ADC(2),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.16 _ _ false diff --git a/static/data/abs/aminobenzonitrile_ADC(2)_cc-pVTZ.dat b/static/data/abs/aminobenzonitrile_ADC(2)_cc-pVTZ.dat new file mode 100644 index 00000000..9def598b --- /dev/null +++ b/static/data/abs/aminobenzonitrile_ADC(2)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : ADC(2),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.16 _ _ false diff --git a/static/data/abs/aminobenzonitrile_ADC(2.5)_cc-pVQZ.dat b/static/data/abs/aminobenzonitrile_ADC(2.5)_cc-pVQZ.dat new file mode 100644 index 00000000..ee39ab26 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_ADC(2.5)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : ADC(2.5),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.12 _ _ false diff --git a/static/data/abs/aminobenzonitrile_ADC(2.5)_cc-pVTZ.dat b/static/data/abs/aminobenzonitrile_ADC(2.5)_cc-pVTZ.dat new file mode 100644 index 00000000..00a6b8ae --- /dev/null +++ b/static/data/abs/aminobenzonitrile_ADC(2.5)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : ADC(2.5),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.12 _ _ false diff --git a/static/data/abs/aminobenzonitrile_ADC(3)_cc-pVQZ.dat b/static/data/abs/aminobenzonitrile_ADC(3)_cc-pVQZ.dat new file mode 100644 index 00000000..9f1a9902 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_ADC(3)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : ADC(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.09 _ _ false diff --git a/static/data/abs/aminobenzonitrile_ADC(3)_cc-pVTZ.dat b/static/data/abs/aminobenzonitrile_ADC(3)_cc-pVTZ.dat new file mode 100644 index 00000000..4345f8d7 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_ADC(3)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : ADC(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.09 _ _ false diff --git a/static/data/abs/aminobenzonitrile_BSE@HF_cc-pVQZ.dat b/static/data/abs/aminobenzonitrile_BSE@HF_cc-pVQZ.dat new file mode 100644 index 00000000..2bcf488c --- /dev/null +++ b/static/data/abs/aminobenzonitrile_BSE@HF_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : BSE@HF,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.22 _ _ false diff --git a/static/data/abs/aminobenzonitrile_BSE@HF_cc-pVTZ.dat b/static/data/abs/aminobenzonitrile_BSE@HF_cc-pVTZ.dat new file mode 100644 index 00000000..8bf49be0 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_BSE@HF_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : BSE@HF,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.22 _ _ false diff --git a/static/data/abs/aminobenzonitrile_BSE@PBE0_cc-pVQZ.dat b/static/data/abs/aminobenzonitrile_BSE@PBE0_cc-pVQZ.dat new file mode 100644 index 00000000..09b24483 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_BSE@PBE0_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : BSE@PBE0,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.11 _ _ false diff --git a/static/data/abs/aminobenzonitrile_BSE@PBE0_cc-pVTZ.dat b/static/data/abs/aminobenzonitrile_BSE@PBE0_cc-pVTZ.dat new file mode 100644 index 00000000..a8f51c23 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_BSE@PBE0_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : BSE@PBE0,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.11 _ _ false diff --git a/static/data/abs/aminobenzonitrile_CC2_cc-pVQZ.dat b/static/data/abs/aminobenzonitrile_CC2_cc-pVQZ.dat new file mode 100644 index 00000000..e8c331da --- /dev/null +++ b/static/data/abs/aminobenzonitrile_CC2_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : CC2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.26 _ _ false diff --git a/static/data/abs/aminobenzonitrile_CC2_cc-pVTZ.dat b/static/data/abs/aminobenzonitrile_CC2_cc-pVTZ.dat new file mode 100644 index 00000000..465792fc --- /dev/null +++ b/static/data/abs/aminobenzonitrile_CC2_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : CC2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.26 _ _ false diff --git a/static/data/abs/aminobenzonitrile_CC3_cc-pVDZ.dat b/static/data/abs/aminobenzonitrile_CC3_cc-pVDZ.dat new file mode 100644 index 00000000..9dde294d --- /dev/null +++ b/static/data/abs/aminobenzonitrile_CC3_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : CC3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.39 _ _ false diff --git a/static/data/abs/aminobenzonitrile_CC3_cc-pVQZ.dat b/static/data/abs/aminobenzonitrile_CC3_cc-pVQZ.dat new file mode 100644 index 00000000..38457c84 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_CC3_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : CC3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.25 _ _ false diff --git a/static/data/abs/aminobenzonitrile_CC3_cc-pVTZ.dat b/static/data/abs/aminobenzonitrile_CC3_cc-pVTZ.dat new file mode 100644 index 00000000..7af8793b --- /dev/null +++ b/static/data/abs/aminobenzonitrile_CC3_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : CC3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.25 _ _ false diff --git a/static/data/abs/aminobenzonitrile_CCSD(T)(a)*_cc-pVQZ.dat b/static/data/abs/aminobenzonitrile_CCSD(T)(a)*_cc-pVQZ.dat new file mode 100644 index 00000000..12f4b373 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_CCSD(T)(a)*_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.32 _ _ false diff --git a/static/data/abs/aminobenzonitrile_CCSD(T)(a)*_cc-pVTZ.dat b/static/data/abs/aminobenzonitrile_CCSD(T)(a)*_cc-pVTZ.dat new file mode 100644 index 00000000..74e94bdb --- /dev/null +++ b/static/data/abs/aminobenzonitrile_CCSD(T)(a)*_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.32 _ _ false diff --git a/static/data/abs/aminobenzonitrile_CCSDR(3)_cc-pVQZ.dat b/static/data/abs/aminobenzonitrile_CCSDR(3)_cc-pVQZ.dat new file mode 100644 index 00000000..c5f671c0 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_CCSDR(3)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : CCSDR(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.31 _ _ false diff --git a/static/data/abs/aminobenzonitrile_CCSDR(3)_cc-pVTZ.dat b/static/data/abs/aminobenzonitrile_CCSDR(3)_cc-pVTZ.dat new file mode 100644 index 00000000..ff3e8c97 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_CCSDR(3)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : CCSDR(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.31 _ _ false diff --git a/static/data/abs/aminobenzonitrile_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/aminobenzonitrile_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f0c53b79 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.13 _ _ false diff --git a/static/data/abs/aminobenzonitrile_CCSDT-3_cc-pVDZ.dat b/static/data/abs/aminobenzonitrile_CCSDT-3_cc-pVDZ.dat new file mode 100644 index 00000000..4f701b64 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_CCSDT-3_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : CCSDT-3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.43 _ _ false diff --git a/static/data/abs/aminobenzonitrile_CCSDT-3_cc-pVQZ.dat b/static/data/abs/aminobenzonitrile_CCSDT-3_cc-pVQZ.dat new file mode 100644 index 00000000..57d5c1e2 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_CCSDT-3_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : CCSDT-3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.30 _ _ false diff --git a/static/data/abs/aminobenzonitrile_CCSDT-3_cc-pVTZ.dat b/static/data/abs/aminobenzonitrile_CCSDT-3_cc-pVTZ.dat new file mode 100644 index 00000000..2de98182 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_CCSDT-3_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : CCSDT-3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.30 _ _ false diff --git a/static/data/abs/aminobenzonitrile_CCSDT_cc-pVDZ.dat b/static/data/abs/aminobenzonitrile_CCSDT_cc-pVDZ.dat new file mode 100644 index 00000000..f938f762 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_CCSDT_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : CCSDT,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.39 _ _ false diff --git a/static/data/abs/aminobenzonitrile_CCSD_aug-cc-pVTZ.dat b/static/data/abs/aminobenzonitrile_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0e16a0a8 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.23 _ _ false diff --git a/static/data/abs/aminobenzonitrile_CCSD_cc-pVDZ.dat b/static/data/abs/aminobenzonitrile_CCSD_cc-pVDZ.dat new file mode 100644 index 00000000..e3b0baa4 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_CCSD_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : CCSD,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.53 _ _ false diff --git a/static/data/abs/aminobenzonitrile_CCSD_cc-pVQZ.dat b/static/data/abs/aminobenzonitrile_CCSD_cc-pVQZ.dat new file mode 100644 index 00000000..810c811c --- /dev/null +++ b/static/data/abs/aminobenzonitrile_CCSD_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : CCSD,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.41 _ _ false diff --git a/static/data/abs/aminobenzonitrile_CCSD_cc-pVTZ.dat b/static/data/abs/aminobenzonitrile_CCSD_cc-pVTZ.dat new file mode 100644 index 00000000..d2b5a700 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_CCSD_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : CCSD,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.41 _ _ false diff --git a/static/data/abs/aminobenzonitrile_CIS(D)_cc-pVQZ.dat b/static/data/abs/aminobenzonitrile_CIS(D)_cc-pVQZ.dat new file mode 100644 index 00000000..699e77df --- /dev/null +++ b/static/data/abs/aminobenzonitrile_CIS(D)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : CIS(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.57 _ _ false diff --git a/static/data/abs/aminobenzonitrile_CIS(D)_cc-pVTZ.dat b/static/data/abs/aminobenzonitrile_CIS(D)_cc-pVTZ.dat new file mode 100644 index 00000000..c1e5d881 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_CIS(D)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : CIS(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.57 _ _ false diff --git a/static/data/abs/aminobenzonitrile_EOM-MP2_cc-pVQZ.dat b/static/data/abs/aminobenzonitrile_EOM-MP2_cc-pVQZ.dat new file mode 100644 index 00000000..86645baa --- /dev/null +++ b/static/data/abs/aminobenzonitrile_EOM-MP2_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : EOM-MP2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.61 _ _ false diff --git a/static/data/abs/aminobenzonitrile_EOM-MP2_cc-pVTZ.dat b/static/data/abs/aminobenzonitrile_EOM-MP2_cc-pVTZ.dat new file mode 100644 index 00000000..734b94a1 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_EOM-MP2_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : EOM-MP2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.61 _ _ false diff --git a/static/data/abs/aminobenzonitrile_Exp._Litt..dat b/static/data/abs/aminobenzonitrile_Exp._Litt..dat new file mode 100644 index 00000000..5fe928fa --- /dev/null +++ b/static/data/abs/aminobenzonitrile_Exp._Litt..dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : Exp.,Litt. +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.76 _ _ false diff --git a/static/data/abs/aminobenzonitrile_RPA(D)_cc-pVQZ.dat b/static/data/abs/aminobenzonitrile_RPA(D)_cc-pVQZ.dat new file mode 100644 index 00000000..354d0ce1 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_RPA(D)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : RPA(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.21 _ _ false diff --git a/static/data/abs/aminobenzonitrile_RPA(D)_cc-pVTZ.dat b/static/data/abs/aminobenzonitrile_RPA(D)_cc-pVTZ.dat new file mode 100644 index 00000000..f96b6d0d --- /dev/null +++ b/static/data/abs/aminobenzonitrile_RPA(D)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : RPA(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.21 _ _ false diff --git a/static/data/abs/aminobenzonitrile_SOPPA_cc-pVQZ.dat b/static/data/abs/aminobenzonitrile_SOPPA_cc-pVQZ.dat new file mode 100644 index 00000000..20a0dc53 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_SOPPA_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : SOPPA,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.62 _ _ false diff --git a/static/data/abs/aminobenzonitrile_SOPPA_cc-pVTZ.dat b/static/data/abs/aminobenzonitrile_SOPPA_cc-pVTZ.dat new file mode 100644 index 00000000..669c6c86 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_SOPPA_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : SOPPA,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.62 _ _ false diff --git a/static/data/abs/aminobenzonitrile_TBE_aug-cc-pVQZ.dat b/static/data/abs/aminobenzonitrile_TBE_aug-cc-pVQZ.dat new file mode 100644 index 00000000..abe8f2c8 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_TBE_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : TBE,aug-cc-pVQZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.09 _ _ false diff --git a/static/data/abs/aminobenzonitrile_TBE_aug-cc-pVTZ.dat b/static/data/abs/aminobenzonitrile_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4d3fdcf8 --- /dev/null +++ b/static/data/abs/aminobenzonitrile_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.09 _ _ false diff --git a/static/data/abs/aminobenzonitrile_TBE_cc-pVQZ.dat b/static/data/abs/aminobenzonitrile_TBE_cc-pVQZ.dat new file mode 100644 index 00000000..b275707f --- /dev/null +++ b/static/data/abs/aminobenzonitrile_TBE_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : TBE,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.26 _ _ false diff --git a/static/data/abs/aminobenzonitrile_TBE_cc-pVTZ.dat b/static/data/abs/aminobenzonitrile_TBE_cc-pVTZ.dat new file mode 100644 index 00000000..468c7f7a --- /dev/null +++ b/static/data/abs/aminobenzonitrile_TBE_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aminobenzonitrile +# Comment : +# code : +# method : TBE,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.26 _ _ false diff --git a/static/data/abs/aniline_ADC(2)_cc-pVQZ.dat b/static/data/abs/aniline_ADC(2)_cc-pVQZ.dat new file mode 100644 index 00000000..6cd17037 --- /dev/null +++ b/static/data/abs/aniline_ADC(2)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : ADC(2),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.79 _ _ false diff --git a/static/data/abs/aniline_ADC(2)_cc-pVTZ.dat b/static/data/abs/aniline_ADC(2)_cc-pVTZ.dat new file mode 100644 index 00000000..07dd2b8e --- /dev/null +++ b/static/data/abs/aniline_ADC(2)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : ADC(2),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.79 _ _ false diff --git a/static/data/abs/aniline_ADC(2.5)_cc-pVQZ.dat b/static/data/abs/aniline_ADC(2.5)_cc-pVQZ.dat new file mode 100644 index 00000000..742ee2d6 --- /dev/null +++ b/static/data/abs/aniline_ADC(2.5)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : ADC(2.5),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.76 _ _ false diff --git a/static/data/abs/aniline_ADC(2.5)_cc-pVTZ.dat b/static/data/abs/aniline_ADC(2.5)_cc-pVTZ.dat new file mode 100644 index 00000000..004bb294 --- /dev/null +++ b/static/data/abs/aniline_ADC(2.5)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : ADC(2.5),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.76 _ _ false diff --git a/static/data/abs/aniline_ADC(3)_cc-pVQZ.dat b/static/data/abs/aniline_ADC(3)_cc-pVQZ.dat new file mode 100644 index 00000000..3dae5c22 --- /dev/null +++ b/static/data/abs/aniline_ADC(3)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : ADC(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.74 _ _ false diff --git a/static/data/abs/aniline_ADC(3)_cc-pVTZ.dat b/static/data/abs/aniline_ADC(3)_cc-pVTZ.dat new file mode 100644 index 00000000..94e768bf --- /dev/null +++ b/static/data/abs/aniline_ADC(3)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : ADC(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.74 _ _ false diff --git a/static/data/abs/aniline_BSE@HF_cc-pVQZ.dat b/static/data/abs/aniline_BSE@HF_cc-pVQZ.dat new file mode 100644 index 00000000..d04264b9 --- /dev/null +++ b/static/data/abs/aniline_BSE@HF_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : BSE@HF,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.80 _ _ false diff --git a/static/data/abs/aniline_BSE@HF_cc-pVTZ.dat b/static/data/abs/aniline_BSE@HF_cc-pVTZ.dat new file mode 100644 index 00000000..d71d66b7 --- /dev/null +++ b/static/data/abs/aniline_BSE@HF_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : BSE@HF,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.80 _ _ false diff --git a/static/data/abs/aniline_BSE@PBE0_cc-pVQZ.dat b/static/data/abs/aniline_BSE@PBE0_cc-pVQZ.dat new file mode 100644 index 00000000..78d1ea68 --- /dev/null +++ b/static/data/abs/aniline_BSE@PBE0_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : BSE@PBE0,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.64 _ _ false diff --git a/static/data/abs/aniline_BSE@PBE0_cc-pVTZ.dat b/static/data/abs/aniline_BSE@PBE0_cc-pVTZ.dat new file mode 100644 index 00000000..9198c2a1 --- /dev/null +++ b/static/data/abs/aniline_BSE@PBE0_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : BSE@PBE0,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.64 _ _ false diff --git a/static/data/abs/aniline_CC2_cc-pVQZ.dat b/static/data/abs/aniline_CC2_cc-pVQZ.dat new file mode 100644 index 00000000..da6fcba7 --- /dev/null +++ b/static/data/abs/aniline_CC2_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : CC2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.86 _ _ false diff --git a/static/data/abs/aniline_CC2_cc-pVTZ.dat b/static/data/abs/aniline_CC2_cc-pVTZ.dat new file mode 100644 index 00000000..edfbd64d --- /dev/null +++ b/static/data/abs/aniline_CC2_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : CC2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.86 _ _ false diff --git a/static/data/abs/aniline_CC3_cc-pVDZ.dat b/static/data/abs/aniline_CC3_cc-pVDZ.dat new file mode 100644 index 00000000..435f2414 --- /dev/null +++ b/static/data/abs/aniline_CC3_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : CC3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.04 _ _ false diff --git a/static/data/abs/aniline_CC3_cc-pVQZ.dat b/static/data/abs/aniline_CC3_cc-pVQZ.dat new file mode 100644 index 00000000..9407c943 --- /dev/null +++ b/static/data/abs/aniline_CC3_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : CC3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.86 _ _ false diff --git a/static/data/abs/aniline_CC3_cc-pVTZ.dat b/static/data/abs/aniline_CC3_cc-pVTZ.dat new file mode 100644 index 00000000..bc58a10a --- /dev/null +++ b/static/data/abs/aniline_CC3_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : CC3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.86 _ _ false diff --git a/static/data/abs/aniline_CCSD(T)(a)*_cc-pVQZ.dat b/static/data/abs/aniline_CCSD(T)(a)*_cc-pVQZ.dat new file mode 100644 index 00000000..3add2499 --- /dev/null +++ b/static/data/abs/aniline_CCSD(T)(a)*_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.91 _ _ false diff --git a/static/data/abs/aniline_CCSD(T)(a)*_cc-pVTZ.dat b/static/data/abs/aniline_CCSD(T)(a)*_cc-pVTZ.dat new file mode 100644 index 00000000..e1b8235e --- /dev/null +++ b/static/data/abs/aniline_CCSD(T)(a)*_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.91 _ _ false diff --git a/static/data/abs/aniline_CCSDR(3)_cc-pVQZ.dat b/static/data/abs/aniline_CCSDR(3)_cc-pVQZ.dat new file mode 100644 index 00000000..fdc35834 --- /dev/null +++ b/static/data/abs/aniline_CCSDR(3)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : CCSDR(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.90 _ _ false diff --git a/static/data/abs/aniline_CCSDR(3)_cc-pVTZ.dat b/static/data/abs/aniline_CCSDR(3)_cc-pVTZ.dat new file mode 100644 index 00000000..7b65fa31 --- /dev/null +++ b/static/data/abs/aniline_CCSDR(3)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : CCSDR(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.90 _ _ false diff --git a/static/data/abs/aniline_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/aniline_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..07860b0c --- /dev/null +++ b/static/data/abs/aniline_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.53 _ _ false diff --git a/static/data/abs/aniline_CCSDT-3_cc-pVDZ.dat b/static/data/abs/aniline_CCSDT-3_cc-pVDZ.dat new file mode 100644 index 00000000..33d27616 --- /dev/null +++ b/static/data/abs/aniline_CCSDT-3_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : CCSDT-3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.08 _ _ false diff --git a/static/data/abs/aniline_CCSDT-3_cc-pVQZ.dat b/static/data/abs/aniline_CCSDT-3_cc-pVQZ.dat new file mode 100644 index 00000000..f501962a --- /dev/null +++ b/static/data/abs/aniline_CCSDT-3_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : CCSDT-3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.90 _ _ false diff --git a/static/data/abs/aniline_CCSDT-3_cc-pVTZ.dat b/static/data/abs/aniline_CCSDT-3_cc-pVTZ.dat new file mode 100644 index 00000000..b707d4ab --- /dev/null +++ b/static/data/abs/aniline_CCSDT-3_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : CCSDT-3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.90 _ _ false diff --git a/static/data/abs/aniline_CCSDT_cc-pVDZ.dat b/static/data/abs/aniline_CCSDT_cc-pVDZ.dat new file mode 100644 index 00000000..a46ba71b --- /dev/null +++ b/static/data/abs/aniline_CCSDT_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : CCSDT,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.05 _ _ false diff --git a/static/data/abs/aniline_CCSD_aug-cc-pVTZ.dat b/static/data/abs/aniline_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d2fcbb5d --- /dev/null +++ b/static/data/abs/aniline_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.60 _ _ false diff --git a/static/data/abs/aniline_CCSD_cc-pVDZ.dat b/static/data/abs/aniline_CCSD_cc-pVDZ.dat new file mode 100644 index 00000000..1f153339 --- /dev/null +++ b/static/data/abs/aniline_CCSD_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : CCSD,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.16 _ _ false diff --git a/static/data/abs/aniline_CCSD_cc-pVQZ.dat b/static/data/abs/aniline_CCSD_cc-pVQZ.dat new file mode 100644 index 00000000..cb70823d --- /dev/null +++ b/static/data/abs/aniline_CCSD_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : CCSD,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.99 _ _ false diff --git a/static/data/abs/aniline_CCSD_cc-pVTZ.dat b/static/data/abs/aniline_CCSD_cc-pVTZ.dat new file mode 100644 index 00000000..b1b6b090 --- /dev/null +++ b/static/data/abs/aniline_CCSD_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : CCSD,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.99 _ _ false diff --git a/static/data/abs/aniline_CIS(D)_cc-pVQZ.dat b/static/data/abs/aniline_CIS(D)_cc-pVQZ.dat new file mode 100644 index 00000000..af25666e --- /dev/null +++ b/static/data/abs/aniline_CIS(D)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : CIS(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.19 _ _ false diff --git a/static/data/abs/aniline_CIS(D)_cc-pVTZ.dat b/static/data/abs/aniline_CIS(D)_cc-pVTZ.dat new file mode 100644 index 00000000..69bfb587 --- /dev/null +++ b/static/data/abs/aniline_CIS(D)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : CIS(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.19 _ _ false diff --git a/static/data/abs/aniline_EOM-MP2_cc-pVQZ.dat b/static/data/abs/aniline_EOM-MP2_cc-pVQZ.dat new file mode 100644 index 00000000..af55188b --- /dev/null +++ b/static/data/abs/aniline_EOM-MP2_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : EOM-MP2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.12 _ _ false diff --git a/static/data/abs/aniline_EOM-MP2_cc-pVTZ.dat b/static/data/abs/aniline_EOM-MP2_cc-pVTZ.dat new file mode 100644 index 00000000..93488b83 --- /dev/null +++ b/static/data/abs/aniline_EOM-MP2_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : EOM-MP2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.12 _ _ false diff --git a/static/data/abs/aniline_Exp._Litt..dat b/static/data/abs/aniline_Exp._Litt..dat new file mode 100644 index 00000000..ceeff2d3 --- /dev/null +++ b/static/data/abs/aniline_Exp._Litt..dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : Exp.,Litt. +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.39 _ _ false diff --git a/static/data/abs/aniline_RPA(D)_cc-pVQZ.dat b/static/data/abs/aniline_RPA(D)_cc-pVQZ.dat new file mode 100644 index 00000000..1bd93dd0 --- /dev/null +++ b/static/data/abs/aniline_RPA(D)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : RPA(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.85 _ _ false diff --git a/static/data/abs/aniline_RPA(D)_cc-pVTZ.dat b/static/data/abs/aniline_RPA(D)_cc-pVTZ.dat new file mode 100644 index 00000000..666301c1 --- /dev/null +++ b/static/data/abs/aniline_RPA(D)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : RPA(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.85 _ _ false diff --git a/static/data/abs/aniline_SOPPA_cc-pVQZ.dat b/static/data/abs/aniline_SOPPA_cc-pVQZ.dat new file mode 100644 index 00000000..78ee19bc --- /dev/null +++ b/static/data/abs/aniline_SOPPA_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : SOPPA,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.27 _ _ false diff --git a/static/data/abs/aniline_SOPPA_cc-pVTZ.dat b/static/data/abs/aniline_SOPPA_cc-pVTZ.dat new file mode 100644 index 00000000..9a998ba1 --- /dev/null +++ b/static/data/abs/aniline_SOPPA_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : SOPPA,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.27 _ _ false diff --git a/static/data/abs/aniline_TBE_aug-cc-pVQZ.dat b/static/data/abs/aniline_TBE_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b4ad083a --- /dev/null +++ b/static/data/abs/aniline_TBE_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : TBE,aug-cc-pVQZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.48 _ _ false diff --git a/static/data/abs/aniline_TBE_aug-cc-pVTZ.dat b/static/data/abs/aniline_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8f6b3ced --- /dev/null +++ b/static/data/abs/aniline_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.50 _ _ false diff --git a/static/data/abs/aniline_TBE_cc-pVQZ.dat b/static/data/abs/aniline_TBE_cc-pVQZ.dat new file mode 100644 index 00000000..6a2862c7 --- /dev/null +++ b/static/data/abs/aniline_TBE_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : TBE,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.87 _ _ false diff --git a/static/data/abs/aniline_TBE_cc-pVTZ.dat b/static/data/abs/aniline_TBE_cc-pVTZ.dat new file mode 100644 index 00000000..0405b8c5 --- /dev/null +++ b/static/data/abs/aniline_TBE_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Aniline +# Comment : +# code : +# method : TBE,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.87 _ _ false diff --git a/static/data/abs/azulene_ADC(2)_cc-pVQZ.dat b/static/data/abs/azulene_ADC(2)_cc-pVQZ.dat new file mode 100644 index 00000000..a71a743c --- /dev/null +++ b/static/data/abs/azulene_ADC(2)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : ADC(2),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.86 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.67 _ _ false diff --git a/static/data/abs/azulene_ADC(2)_cc-pVTZ.dat b/static/data/abs/azulene_ADC(2)_cc-pVTZ.dat new file mode 100644 index 00000000..672b0109 --- /dev/null +++ b/static/data/abs/azulene_ADC(2)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : ADC(2),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.86 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.67 _ _ false diff --git a/static/data/abs/azulene_ADC(2.5)_cc-pVQZ.dat b/static/data/abs/azulene_ADC(2.5)_cc-pVQZ.dat new file mode 100644 index 00000000..50c06650 --- /dev/null +++ b/static/data/abs/azulene_ADC(2.5)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : ADC(2.5),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.75 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.56 _ _ false diff --git a/static/data/abs/azulene_ADC(2.5)_cc-pVTZ.dat b/static/data/abs/azulene_ADC(2.5)_cc-pVTZ.dat new file mode 100644 index 00000000..ccbdf7db --- /dev/null +++ b/static/data/abs/azulene_ADC(2.5)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : ADC(2.5),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.75 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.56 _ _ false diff --git a/static/data/abs/azulene_ADC(3)_cc-pVQZ.dat b/static/data/abs/azulene_ADC(3)_cc-pVQZ.dat new file mode 100644 index 00000000..254ba8a4 --- /dev/null +++ b/static/data/abs/azulene_ADC(3)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : ADC(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.65 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.45 _ _ false diff --git a/static/data/abs/azulene_ADC(3)_cc-pVTZ.dat b/static/data/abs/azulene_ADC(3)_cc-pVTZ.dat new file mode 100644 index 00000000..c5d575f1 --- /dev/null +++ b/static/data/abs/azulene_ADC(3)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : ADC(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.65 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.45 _ _ false diff --git a/static/data/abs/azulene_BSE@HF_cc-pVQZ.dat b/static/data/abs/azulene_BSE@HF_cc-pVQZ.dat new file mode 100644 index 00000000..3d450995 --- /dev/null +++ b/static/data/abs/azulene_BSE@HF_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : BSE@HF,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.57 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.64 _ _ false diff --git a/static/data/abs/azulene_BSE@HF_cc-pVTZ.dat b/static/data/abs/azulene_BSE@HF_cc-pVTZ.dat new file mode 100644 index 00000000..831073e9 --- /dev/null +++ b/static/data/abs/azulene_BSE@HF_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : BSE@HF,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.57 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.64 _ _ false diff --git a/static/data/abs/azulene_BSE@PBE0_cc-pVQZ.dat b/static/data/abs/azulene_BSE@PBE0_cc-pVQZ.dat new file mode 100644 index 00000000..c3e107f1 --- /dev/null +++ b/static/data/abs/azulene_BSE@PBE0_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : BSE@PBE0,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.45 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.40 _ _ false diff --git a/static/data/abs/azulene_BSE@PBE0_cc-pVTZ.dat b/static/data/abs/azulene_BSE@PBE0_cc-pVTZ.dat new file mode 100644 index 00000000..36e42850 --- /dev/null +++ b/static/data/abs/azulene_BSE@PBE0_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : BSE@PBE0,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.45 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.40 _ _ false diff --git a/static/data/abs/azulene_CC2_cc-pVQZ.dat b/static/data/abs/azulene_CC2_cc-pVQZ.dat new file mode 100644 index 00000000..6fddbbd9 --- /dev/null +++ b/static/data/abs/azulene_CC2_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : CC2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.94 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.69 _ _ false diff --git a/static/data/abs/azulene_CC2_cc-pVTZ.dat b/static/data/abs/azulene_CC2_cc-pVTZ.dat new file mode 100644 index 00000000..daf2b94d --- /dev/null +++ b/static/data/abs/azulene_CC2_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : CC2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.94 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.69 _ _ false diff --git a/static/data/abs/azulene_CC3_cc-pVDZ.dat b/static/data/abs/azulene_CC3_cc-pVDZ.dat new file mode 100644 index 00000000..14f7b7d9 --- /dev/null +++ b/static/data/abs/azulene_CC3_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : CC3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.98 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.60 _ _ false diff --git a/static/data/abs/azulene_CC3_cc-pVQZ.dat b/static/data/abs/azulene_CC3_cc-pVQZ.dat new file mode 100644 index 00000000..2770b93d --- /dev/null +++ b/static/data/abs/azulene_CC3_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : CC3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.88 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.52 _ _ false diff --git a/static/data/abs/azulene_CC3_cc-pVTZ.dat b/static/data/abs/azulene_CC3_cc-pVTZ.dat new file mode 100644 index 00000000..3efd817f --- /dev/null +++ b/static/data/abs/azulene_CC3_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : CC3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.88 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.52 _ _ false diff --git a/static/data/abs/azulene_CCSD(T)(a)*_cc-pVQZ.dat b/static/data/abs/azulene_CCSD(T)(a)*_cc-pVQZ.dat new file mode 100644 index 00000000..0e9ed56f --- /dev/null +++ b/static/data/abs/azulene_CCSD(T)(a)*_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.98 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.69 _ _ false diff --git a/static/data/abs/azulene_CCSD(T)(a)*_cc-pVTZ.dat b/static/data/abs/azulene_CCSD(T)(a)*_cc-pVTZ.dat new file mode 100644 index 00000000..661d513d --- /dev/null +++ b/static/data/abs/azulene_CCSD(T)(a)*_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.98 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.69 _ _ false diff --git a/static/data/abs/azulene_CCSDR(3)_cc-pVQZ.dat b/static/data/abs/azulene_CCSDR(3)_cc-pVQZ.dat new file mode 100644 index 00000000..c96ef75f --- /dev/null +++ b/static/data/abs/azulene_CCSDR(3)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : CCSDR(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.98 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.68 _ _ false diff --git a/static/data/abs/azulene_CCSDR(3)_cc-pVTZ.dat b/static/data/abs/azulene_CCSDR(3)_cc-pVTZ.dat new file mode 100644 index 00000000..46ddd139 --- /dev/null +++ b/static/data/abs/azulene_CCSDR(3)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : CCSDR(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.98 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.68 _ _ false diff --git a/static/data/abs/azulene_CCSDT-3_cc-pVDZ.dat b/static/data/abs/azulene_CCSDT-3_cc-pVDZ.dat new file mode 100644 index 00000000..ae2bf59d --- /dev/null +++ b/static/data/abs/azulene_CCSDT-3_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : CCSDT-3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.01 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.68 _ _ false diff --git a/static/data/abs/azulene_CCSDT-3_cc-pVQZ.dat b/static/data/abs/azulene_CCSDT-3_cc-pVQZ.dat new file mode 100644 index 00000000..3e8c773d --- /dev/null +++ b/static/data/abs/azulene_CCSDT-3_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : CCSDT-3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.92 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.61 _ _ false diff --git a/static/data/abs/azulene_CCSDT-3_cc-pVTZ.dat b/static/data/abs/azulene_CCSDT-3_cc-pVTZ.dat new file mode 100644 index 00000000..f0d75e96 --- /dev/null +++ b/static/data/abs/azulene_CCSDT-3_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : CCSDT-3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.92 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.61 _ _ false diff --git a/static/data/abs/azulene_CCSDT_cc-pVDZ.dat b/static/data/abs/azulene_CCSDT_cc-pVDZ.dat new file mode 100644 index 00000000..7068447b --- /dev/null +++ b/static/data/abs/azulene_CCSDT_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : CCSDT,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.99 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.62 _ _ false diff --git a/static/data/abs/azulene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/azulene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..20282f18 --- /dev/null +++ b/static/data/abs/azulene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.97 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.78 _ _ false diff --git a/static/data/abs/azulene_CCSD_cc-pVDZ.dat b/static/data/abs/azulene_CCSD_cc-pVDZ.dat new file mode 100644 index 00000000..d3360e7c --- /dev/null +++ b/static/data/abs/azulene_CCSD_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : CCSD,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.12 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.89 _ _ false diff --git a/static/data/abs/azulene_CCSD_cc-pVQZ.dat b/static/data/abs/azulene_CCSD_cc-pVQZ.dat new file mode 100644 index 00000000..ab29055e --- /dev/null +++ b/static/data/abs/azulene_CCSD_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : CCSD,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.02 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.82 _ _ false diff --git a/static/data/abs/azulene_CCSD_cc-pVTZ.dat b/static/data/abs/azulene_CCSD_cc-pVTZ.dat new file mode 100644 index 00000000..c31511f0 --- /dev/null +++ b/static/data/abs/azulene_CCSD_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : CCSD,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.02 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.82 _ _ false diff --git a/static/data/abs/azulene_CIS(D)_cc-pVQZ.dat b/static/data/abs/azulene_CIS(D)_cc-pVQZ.dat new file mode 100644 index 00000000..40efe502 --- /dev/null +++ b/static/data/abs/azulene_CIS(D)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : CIS(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.14 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.78 _ _ false diff --git a/static/data/abs/azulene_CIS(D)_cc-pVTZ.dat b/static/data/abs/azulene_CIS(D)_cc-pVTZ.dat new file mode 100644 index 00000000..b2d60918 --- /dev/null +++ b/static/data/abs/azulene_CIS(D)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : CIS(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.14 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.78 _ _ false diff --git a/static/data/abs/azulene_EOM-MP2_cc-pVQZ.dat b/static/data/abs/azulene_EOM-MP2_cc-pVQZ.dat new file mode 100644 index 00000000..cb8032f2 --- /dev/null +++ b/static/data/abs/azulene_EOM-MP2_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : EOM-MP2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.37 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.23 _ _ false diff --git a/static/data/abs/azulene_EOM-MP2_cc-pVTZ.dat b/static/data/abs/azulene_EOM-MP2_cc-pVTZ.dat new file mode 100644 index 00000000..f78e2f15 --- /dev/null +++ b/static/data/abs/azulene_EOM-MP2_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : EOM-MP2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.37 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.23 _ _ false diff --git a/static/data/abs/azulene_Exp._Litt..dat b/static/data/abs/azulene_Exp._Litt..dat new file mode 100644 index 00000000..34c086ec --- /dev/null +++ b/static/data/abs/azulene_Exp._Litt..dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : Exp.,Litt. +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.56 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.23 _ _ false diff --git a/static/data/abs/azulene_RPA(D)_cc-pVQZ.dat b/static/data/abs/azulene_RPA(D)_cc-pVQZ.dat new file mode 100644 index 00000000..e19db193 --- /dev/null +++ b/static/data/abs/azulene_RPA(D)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : RPA(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.93 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.14 _ _ false diff --git a/static/data/abs/azulene_RPA(D)_cc-pVTZ.dat b/static/data/abs/azulene_RPA(D)_cc-pVTZ.dat new file mode 100644 index 00000000..bacc1758 --- /dev/null +++ b/static/data/abs/azulene_RPA(D)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : RPA(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.93 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.14 _ _ false diff --git a/static/data/abs/azulene_SOPPA_cc-pVQZ.dat b/static/data/abs/azulene_SOPPA_cc-pVQZ.dat new file mode 100644 index 00000000..63f785e0 --- /dev/null +++ b/static/data/abs/azulene_SOPPA_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : SOPPA,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.27 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.05 _ _ false diff --git a/static/data/abs/azulene_SOPPA_cc-pVTZ.dat b/static/data/abs/azulene_SOPPA_cc-pVTZ.dat new file mode 100644 index 00000000..58d38457 --- /dev/null +++ b/static/data/abs/azulene_SOPPA_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : SOPPA,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.27 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.05 _ _ false diff --git a/static/data/abs/azulene_TBE_aug-cc-pVQZ.dat b/static/data/abs/azulene_TBE_aug-cc-pVQZ.dat new file mode 100644 index 00000000..fbd7d4b1 --- /dev/null +++ b/static/data/abs/azulene_TBE_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : TBE,aug-cc-pVQZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.84 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.49 _ _ false diff --git a/static/data/abs/azulene_TBE_aug-cc-pVTZ.dat b/static/data/abs/azulene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ec8b23be --- /dev/null +++ b/static/data/abs/azulene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.85 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.50 _ _ false diff --git a/static/data/abs/azulene_TBE_cc-pVQZ.dat b/static/data/abs/azulene_TBE_cc-pVQZ.dat new file mode 100644 index 00000000..92961972 --- /dev/null +++ b/static/data/abs/azulene_TBE_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : TBE,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.89 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.55 _ _ false diff --git a/static/data/abs/azulene_TBE_cc-pVTZ.dat b/static/data/abs/azulene_TBE_cc-pVTZ.dat new file mode 100644 index 00000000..06939fe8 --- /dev/null +++ b/static/data/abs/azulene_TBE_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Azulene +# Comment : +# code : +# method : TBE,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.89 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.55 _ _ false diff --git a/static/data/abs/benzonitrile_ADC(2)_cc-pVQZ.dat b/static/data/abs/benzonitrile_ADC(2)_cc-pVQZ.dat new file mode 100644 index 00000000..e660eb97 --- /dev/null +++ b/static/data/abs/benzonitrile_ADC(2)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : ADC(2),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.28 _ _ false diff --git a/static/data/abs/benzonitrile_ADC(2)_cc-pVTZ.dat b/static/data/abs/benzonitrile_ADC(2)_cc-pVTZ.dat new file mode 100644 index 00000000..5953a2c3 --- /dev/null +++ b/static/data/abs/benzonitrile_ADC(2)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : ADC(2),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.28 _ _ false diff --git a/static/data/abs/benzonitrile_ADC(2.5)_cc-pVQZ.dat b/static/data/abs/benzonitrile_ADC(2.5)_cc-pVQZ.dat new file mode 100644 index 00000000..93b1568d --- /dev/null +++ b/static/data/abs/benzonitrile_ADC(2.5)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : ADC(2.5),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.03 _ _ false diff --git a/static/data/abs/benzonitrile_ADC(2.5)_cc-pVTZ.dat b/static/data/abs/benzonitrile_ADC(2.5)_cc-pVTZ.dat new file mode 100644 index 00000000..bfa706f5 --- /dev/null +++ b/static/data/abs/benzonitrile_ADC(2.5)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : ADC(2.5),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.03 _ _ false diff --git a/static/data/abs/benzonitrile_ADC(3)_cc-pVQZ.dat b/static/data/abs/benzonitrile_ADC(3)_cc-pVQZ.dat new file mode 100644 index 00000000..6c53d285 --- /dev/null +++ b/static/data/abs/benzonitrile_ADC(3)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : ADC(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.77 _ _ false diff --git a/static/data/abs/benzonitrile_ADC(3)_cc-pVTZ.dat b/static/data/abs/benzonitrile_ADC(3)_cc-pVTZ.dat new file mode 100644 index 00000000..2289dee2 --- /dev/null +++ b/static/data/abs/benzonitrile_ADC(3)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : ADC(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.77 _ _ false diff --git a/static/data/abs/benzonitrile_BSE@HF_cc-pVQZ.dat b/static/data/abs/benzonitrile_BSE@HF_cc-pVQZ.dat new file mode 100644 index 00000000..5b0d6df0 --- /dev/null +++ b/static/data/abs/benzonitrile_BSE@HF_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : BSE@HF,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.03 _ _ false diff --git a/static/data/abs/benzonitrile_BSE@HF_cc-pVTZ.dat b/static/data/abs/benzonitrile_BSE@HF_cc-pVTZ.dat new file mode 100644 index 00000000..2af3b3ce --- /dev/null +++ b/static/data/abs/benzonitrile_BSE@HF_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : BSE@HF,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.03 _ _ false diff --git a/static/data/abs/benzonitrile_BSE@PBE0_cc-pVQZ.dat b/static/data/abs/benzonitrile_BSE@PBE0_cc-pVQZ.dat new file mode 100644 index 00000000..49c4d20e --- /dev/null +++ b/static/data/abs/benzonitrile_BSE@PBE0_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : BSE@PBE0,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.58 _ _ false diff --git a/static/data/abs/benzonitrile_BSE@PBE0_cc-pVTZ.dat b/static/data/abs/benzonitrile_BSE@PBE0_cc-pVTZ.dat new file mode 100644 index 00000000..39a78375 --- /dev/null +++ b/static/data/abs/benzonitrile_BSE@PBE0_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : BSE@PBE0,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.58 _ _ false diff --git a/static/data/abs/benzonitrile_CC2_cc-pVQZ.dat b/static/data/abs/benzonitrile_CC2_cc-pVQZ.dat new file mode 100644 index 00000000..27ffb61a --- /dev/null +++ b/static/data/abs/benzonitrile_CC2_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : CC2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.32 _ _ false diff --git a/static/data/abs/benzonitrile_CC2_cc-pVTZ.dat b/static/data/abs/benzonitrile_CC2_cc-pVTZ.dat new file mode 100644 index 00000000..6c7d2a8e --- /dev/null +++ b/static/data/abs/benzonitrile_CC2_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : CC2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.32 _ _ false diff --git a/static/data/abs/benzonitrile_CC3_cc-pVDZ.dat b/static/data/abs/benzonitrile_CC3_cc-pVDZ.dat new file mode 100644 index 00000000..400927cd --- /dev/null +++ b/static/data/abs/benzonitrile_CC3_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : CC3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.25 _ _ false diff --git a/static/data/abs/benzonitrile_CC3_cc-pVQZ.dat b/static/data/abs/benzonitrile_CC3_cc-pVQZ.dat new file mode 100644 index 00000000..b6226bd1 --- /dev/null +++ b/static/data/abs/benzonitrile_CC3_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : CC3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.08 _ _ false diff --git a/static/data/abs/benzonitrile_CC3_cc-pVTZ.dat b/static/data/abs/benzonitrile_CC3_cc-pVTZ.dat new file mode 100644 index 00000000..e37d979a --- /dev/null +++ b/static/data/abs/benzonitrile_CC3_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : CC3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.08 _ _ false diff --git a/static/data/abs/benzonitrile_CCSD(T)(a)*_cc-pVQZ.dat b/static/data/abs/benzonitrile_CCSD(T)(a)*_cc-pVQZ.dat new file mode 100644 index 00000000..9689a77b --- /dev/null +++ b/static/data/abs/benzonitrile_CCSD(T)(a)*_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.17 _ _ false diff --git a/static/data/abs/benzonitrile_CCSD(T)(a)*_cc-pVTZ.dat b/static/data/abs/benzonitrile_CCSD(T)(a)*_cc-pVTZ.dat new file mode 100644 index 00000000..316c1aef --- /dev/null +++ b/static/data/abs/benzonitrile_CCSD(T)(a)*_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.17 _ _ false diff --git a/static/data/abs/benzonitrile_CCSDR(3)_cc-pVQZ.dat b/static/data/abs/benzonitrile_CCSDR(3)_cc-pVQZ.dat new file mode 100644 index 00000000..3e04d293 --- /dev/null +++ b/static/data/abs/benzonitrile_CCSDR(3)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : CCSDR(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.16 _ _ false diff --git a/static/data/abs/benzonitrile_CCSDR(3)_cc-pVTZ.dat b/static/data/abs/benzonitrile_CCSDR(3)_cc-pVTZ.dat new file mode 100644 index 00000000..4c48262c --- /dev/null +++ b/static/data/abs/benzonitrile_CCSDR(3)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : CCSDR(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.16 _ _ false diff --git a/static/data/abs/benzonitrile_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzonitrile_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5c48fc54 --- /dev/null +++ b/static/data/abs/benzonitrile_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.10 _ _ false diff --git a/static/data/abs/benzonitrile_CCSDT-3_cc-pVDZ.dat b/static/data/abs/benzonitrile_CCSDT-3_cc-pVDZ.dat new file mode 100644 index 00000000..fc598076 --- /dev/null +++ b/static/data/abs/benzonitrile_CCSDT-3_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : CCSDT-3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.31 _ _ false diff --git a/static/data/abs/benzonitrile_CCSDT-3_cc-pVQZ.dat b/static/data/abs/benzonitrile_CCSDT-3_cc-pVQZ.dat new file mode 100644 index 00000000..8a0f0de8 --- /dev/null +++ b/static/data/abs/benzonitrile_CCSDT-3_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : CCSDT-3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.15 _ _ false diff --git a/static/data/abs/benzonitrile_CCSDT-3_cc-pVTZ.dat b/static/data/abs/benzonitrile_CCSDT-3_cc-pVTZ.dat new file mode 100644 index 00000000..6582a1ac --- /dev/null +++ b/static/data/abs/benzonitrile_CCSDT-3_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : CCSDT-3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.15 _ _ false diff --git a/static/data/abs/benzonitrile_CCSDT_cc-pVDZ.dat b/static/data/abs/benzonitrile_CCSDT_cc-pVDZ.dat new file mode 100644 index 00000000..9c2e57db --- /dev/null +++ b/static/data/abs/benzonitrile_CCSDT_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : CCSDT,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.27 _ _ false diff --git a/static/data/abs/benzonitrile_CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzonitrile_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..45ff16dd --- /dev/null +++ b/static/data/abs/benzonitrile_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.28 _ _ false diff --git a/static/data/abs/benzonitrile_CCSD_cc-pVDZ.dat b/static/data/abs/benzonitrile_CCSD_cc-pVDZ.dat new file mode 100644 index 00000000..2b28c867 --- /dev/null +++ b/static/data/abs/benzonitrile_CCSD_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : CCSD,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.48 _ _ false diff --git a/static/data/abs/benzonitrile_CCSD_cc-pVQZ.dat b/static/data/abs/benzonitrile_CCSD_cc-pVQZ.dat new file mode 100644 index 00000000..4010055a --- /dev/null +++ b/static/data/abs/benzonitrile_CCSD_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : CCSD,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.33 _ _ false diff --git a/static/data/abs/benzonitrile_CCSD_cc-pVTZ.dat b/static/data/abs/benzonitrile_CCSD_cc-pVTZ.dat new file mode 100644 index 00000000..50608846 --- /dev/null +++ b/static/data/abs/benzonitrile_CCSD_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : CCSD,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.33 _ _ false diff --git a/static/data/abs/benzonitrile_CIS(D)_cc-pVQZ.dat b/static/data/abs/benzonitrile_CIS(D)_cc-pVQZ.dat new file mode 100644 index 00000000..ae335b75 --- /dev/null +++ b/static/data/abs/benzonitrile_CIS(D)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : CIS(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.85 _ _ false diff --git a/static/data/abs/benzonitrile_CIS(D)_cc-pVTZ.dat b/static/data/abs/benzonitrile_CIS(D)_cc-pVTZ.dat new file mode 100644 index 00000000..b2ee0998 --- /dev/null +++ b/static/data/abs/benzonitrile_CIS(D)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : CIS(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.85 _ _ false diff --git a/static/data/abs/benzonitrile_EOM-MP2_cc-pVQZ.dat b/static/data/abs/benzonitrile_EOM-MP2_cc-pVQZ.dat new file mode 100644 index 00000000..c75a4bc5 --- /dev/null +++ b/static/data/abs/benzonitrile_EOM-MP2_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : EOM-MP2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.52 _ _ false diff --git a/static/data/abs/benzonitrile_EOM-MP2_cc-pVTZ.dat b/static/data/abs/benzonitrile_EOM-MP2_cc-pVTZ.dat new file mode 100644 index 00000000..2ab84cbd --- /dev/null +++ b/static/data/abs/benzonitrile_EOM-MP2_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : EOM-MP2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.52 _ _ false diff --git a/static/data/abs/benzonitrile_RPA(D)_cc-pVQZ.dat b/static/data/abs/benzonitrile_RPA(D)_cc-pVQZ.dat new file mode 100644 index 00000000..0ad9a723 --- /dev/null +++ b/static/data/abs/benzonitrile_RPA(D)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : RPA(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.69 _ _ false diff --git a/static/data/abs/benzonitrile_RPA(D)_cc-pVTZ.dat b/static/data/abs/benzonitrile_RPA(D)_cc-pVTZ.dat new file mode 100644 index 00000000..329c9ed7 --- /dev/null +++ b/static/data/abs/benzonitrile_RPA(D)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : RPA(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.69 _ _ false diff --git a/static/data/abs/benzonitrile_SOPPA_cc-pVQZ.dat b/static/data/abs/benzonitrile_SOPPA_cc-pVQZ.dat new file mode 100644 index 00000000..df878a51 --- /dev/null +++ b/static/data/abs/benzonitrile_SOPPA_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : SOPPA,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.76 _ _ false diff --git a/static/data/abs/benzonitrile_SOPPA_cc-pVTZ.dat b/static/data/abs/benzonitrile_SOPPA_cc-pVTZ.dat new file mode 100644 index 00000000..4af50722 --- /dev/null +++ b/static/data/abs/benzonitrile_SOPPA_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : SOPPA,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.76 _ _ false diff --git a/static/data/abs/benzonitrile_TBE_aug-cc-pVQZ.dat b/static/data/abs/benzonitrile_TBE_aug-cc-pVQZ.dat new file mode 100644 index 00000000..8168e3bc --- /dev/null +++ b/static/data/abs/benzonitrile_TBE_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : TBE,aug-cc-pVQZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.05 _ _ false diff --git a/static/data/abs/benzonitrile_TBE_aug-cc-pVTZ.dat b/static/data/abs/benzonitrile_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4256b708 --- /dev/null +++ b/static/data/abs/benzonitrile_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.05 _ _ false diff --git a/static/data/abs/benzonitrile_TBE_cc-pVQZ.dat b/static/data/abs/benzonitrile_TBE_cc-pVQZ.dat new file mode 100644 index 00000000..a0625a6e --- /dev/null +++ b/static/data/abs/benzonitrile_TBE_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : TBE,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.10 _ _ false diff --git a/static/data/abs/benzonitrile_TBE_cc-pVTZ.dat b/static/data/abs/benzonitrile_TBE_cc-pVTZ.dat new file mode 100644 index 00000000..14b24096 --- /dev/null +++ b/static/data/abs/benzonitrile_TBE_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzonitrile +# Comment : +# code : +# method : TBE,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 7.10 _ _ false diff --git a/static/data/abs/benzothiadiazole_ADC(2)_cc-pVQZ.dat b/static/data/abs/benzothiadiazole_ADC(2)_cc-pVQZ.dat new file mode 100644 index 00000000..33f30ffc --- /dev/null +++ b/static/data/abs/benzothiadiazole_ADC(2)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : ADC(2),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.46 _ _ false diff --git a/static/data/abs/benzothiadiazole_ADC(2)_cc-pVTZ.dat b/static/data/abs/benzothiadiazole_ADC(2)_cc-pVTZ.dat new file mode 100644 index 00000000..74a8f0b4 --- /dev/null +++ b/static/data/abs/benzothiadiazole_ADC(2)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : ADC(2),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.46 _ _ false diff --git a/static/data/abs/benzothiadiazole_ADC(2.5)_cc-pVQZ.dat b/static/data/abs/benzothiadiazole_ADC(2.5)_cc-pVQZ.dat new file mode 100644 index 00000000..a6b1b869 --- /dev/null +++ b/static/data/abs/benzothiadiazole_ADC(2.5)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : ADC(2.5),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.25 _ _ false diff --git a/static/data/abs/benzothiadiazole_ADC(2.5)_cc-pVTZ.dat b/static/data/abs/benzothiadiazole_ADC(2.5)_cc-pVTZ.dat new file mode 100644 index 00000000..47bea3de --- /dev/null +++ b/static/data/abs/benzothiadiazole_ADC(2.5)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : ADC(2.5),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.25 _ _ false diff --git a/static/data/abs/benzothiadiazole_ADC(3)_cc-pVQZ.dat b/static/data/abs/benzothiadiazole_ADC(3)_cc-pVQZ.dat new file mode 100644 index 00000000..b323bddd --- /dev/null +++ b/static/data/abs/benzothiadiazole_ADC(3)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : ADC(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.04 _ _ false diff --git a/static/data/abs/benzothiadiazole_ADC(3)_cc-pVTZ.dat b/static/data/abs/benzothiadiazole_ADC(3)_cc-pVTZ.dat new file mode 100644 index 00000000..d12ed756 --- /dev/null +++ b/static/data/abs/benzothiadiazole_ADC(3)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : ADC(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.04 _ _ false diff --git a/static/data/abs/benzothiadiazole_BSE@HF_cc-pVQZ.dat b/static/data/abs/benzothiadiazole_BSE@HF_cc-pVQZ.dat new file mode 100644 index 00000000..b2c1d908 --- /dev/null +++ b/static/data/abs/benzothiadiazole_BSE@HF_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : BSE@HF,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.16 _ _ false diff --git a/static/data/abs/benzothiadiazole_BSE@HF_cc-pVTZ.dat b/static/data/abs/benzothiadiazole_BSE@HF_cc-pVTZ.dat new file mode 100644 index 00000000..99a21109 --- /dev/null +++ b/static/data/abs/benzothiadiazole_BSE@HF_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : BSE@HF,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.16 _ _ false diff --git a/static/data/abs/benzothiadiazole_BSE@PBE0_cc-pVQZ.dat b/static/data/abs/benzothiadiazole_BSE@PBE0_cc-pVQZ.dat new file mode 100644 index 00000000..ba0e4328 --- /dev/null +++ b/static/data/abs/benzothiadiazole_BSE@PBE0_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : BSE@PBE0,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 3.89 _ _ false diff --git a/static/data/abs/benzothiadiazole_BSE@PBE0_cc-pVTZ.dat b/static/data/abs/benzothiadiazole_BSE@PBE0_cc-pVTZ.dat new file mode 100644 index 00000000..141a14bc --- /dev/null +++ b/static/data/abs/benzothiadiazole_BSE@PBE0_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : BSE@PBE0,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 3.89 _ _ false diff --git a/static/data/abs/benzothiadiazole_CC2_cc-pVQZ.dat b/static/data/abs/benzothiadiazole_CC2_cc-pVQZ.dat new file mode 100644 index 00000000..21d2c0d9 --- /dev/null +++ b/static/data/abs/benzothiadiazole_CC2_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : CC2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.47 _ _ false diff --git a/static/data/abs/benzothiadiazole_CC2_cc-pVTZ.dat b/static/data/abs/benzothiadiazole_CC2_cc-pVTZ.dat new file mode 100644 index 00000000..b108716e --- /dev/null +++ b/static/data/abs/benzothiadiazole_CC2_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : CC2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.47 _ _ false diff --git a/static/data/abs/benzothiadiazole_CC3_cc-pVDZ.dat b/static/data/abs/benzothiadiazole_CC3_cc-pVDZ.dat new file mode 100644 index 00000000..e91d2a1d --- /dev/null +++ b/static/data/abs/benzothiadiazole_CC3_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : CC3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.50 _ _ false diff --git a/static/data/abs/benzothiadiazole_CC3_cc-pVQZ.dat b/static/data/abs/benzothiadiazole_CC3_cc-pVQZ.dat new file mode 100644 index 00000000..012227be --- /dev/null +++ b/static/data/abs/benzothiadiazole_CC3_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : CC3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.30 _ _ false diff --git a/static/data/abs/benzothiadiazole_CC3_cc-pVTZ.dat b/static/data/abs/benzothiadiazole_CC3_cc-pVTZ.dat new file mode 100644 index 00000000..248e3809 --- /dev/null +++ b/static/data/abs/benzothiadiazole_CC3_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : CC3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.30 _ _ false diff --git a/static/data/abs/benzothiadiazole_CCSD(T)(a)*_cc-pVQZ.dat b/static/data/abs/benzothiadiazole_CCSD(T)(a)*_cc-pVQZ.dat new file mode 100644 index 00000000..5714997c --- /dev/null +++ b/static/data/abs/benzothiadiazole_CCSD(T)(a)*_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.45 _ _ false diff --git a/static/data/abs/benzothiadiazole_CCSD(T)(a)*_cc-pVTZ.dat b/static/data/abs/benzothiadiazole_CCSD(T)(a)*_cc-pVTZ.dat new file mode 100644 index 00000000..66d85329 --- /dev/null +++ b/static/data/abs/benzothiadiazole_CCSD(T)(a)*_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.45 _ _ false diff --git a/static/data/abs/benzothiadiazole_CCSDR(3)_cc-pVQZ.dat b/static/data/abs/benzothiadiazole_CCSDR(3)_cc-pVQZ.dat new file mode 100644 index 00000000..e50e98c3 --- /dev/null +++ b/static/data/abs/benzothiadiazole_CCSDR(3)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : CCSDR(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.44 _ _ false diff --git a/static/data/abs/benzothiadiazole_CCSDR(3)_cc-pVTZ.dat b/static/data/abs/benzothiadiazole_CCSDR(3)_cc-pVTZ.dat new file mode 100644 index 00000000..1be8f29c --- /dev/null +++ b/static/data/abs/benzothiadiazole_CCSDR(3)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : CCSDR(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.44 _ _ false diff --git a/static/data/abs/benzothiadiazole_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzothiadiazole_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6c2379e5 --- /dev/null +++ b/static/data/abs/benzothiadiazole_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.32 _ _ false diff --git a/static/data/abs/benzothiadiazole_CCSDT-3_cc-pVDZ.dat b/static/data/abs/benzothiadiazole_CCSDT-3_cc-pVDZ.dat new file mode 100644 index 00000000..0be99d6c --- /dev/null +++ b/static/data/abs/benzothiadiazole_CCSDT-3_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : CCSDT-3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.59 _ _ false diff --git a/static/data/abs/benzothiadiazole_CCSDT-3_cc-pVQZ.dat b/static/data/abs/benzothiadiazole_CCSDT-3_cc-pVQZ.dat new file mode 100644 index 00000000..472b4c66 --- /dev/null +++ b/static/data/abs/benzothiadiazole_CCSDT-3_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : CCSDT-3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.40 _ _ false diff --git a/static/data/abs/benzothiadiazole_CCSDT-3_cc-pVTZ.dat b/static/data/abs/benzothiadiazole_CCSDT-3_cc-pVTZ.dat new file mode 100644 index 00000000..ccfa5391 --- /dev/null +++ b/static/data/abs/benzothiadiazole_CCSDT-3_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : CCSDT-3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.40 _ _ false diff --git a/static/data/abs/benzothiadiazole_CCSDT_cc-pVDZ.dat b/static/data/abs/benzothiadiazole_CCSDT_cc-pVDZ.dat new file mode 100644 index 00000000..42bba4c8 --- /dev/null +++ b/static/data/abs/benzothiadiazole_CCSDT_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : CCSDT,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.56 _ _ false diff --git a/static/data/abs/benzothiadiazole_CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzothiadiazole_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..04fd3d49 --- /dev/null +++ b/static/data/abs/benzothiadiazole_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.56 _ _ false diff --git a/static/data/abs/benzothiadiazole_CCSD_cc-pVDZ.dat b/static/data/abs/benzothiadiazole_CCSD_cc-pVDZ.dat new file mode 100644 index 00000000..3e78438a --- /dev/null +++ b/static/data/abs/benzothiadiazole_CCSD_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : CCSD,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.82 _ _ false diff --git a/static/data/abs/benzothiadiazole_CCSD_cc-pVQZ.dat b/static/data/abs/benzothiadiazole_CCSD_cc-pVQZ.dat new file mode 100644 index 00000000..b890e4f3 --- /dev/null +++ b/static/data/abs/benzothiadiazole_CCSD_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : CCSD,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.63 _ _ false diff --git a/static/data/abs/benzothiadiazole_CCSD_cc-pVTZ.dat b/static/data/abs/benzothiadiazole_CCSD_cc-pVTZ.dat new file mode 100644 index 00000000..9a978d75 --- /dev/null +++ b/static/data/abs/benzothiadiazole_CCSD_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : CCSD,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.63 _ _ false diff --git a/static/data/abs/benzothiadiazole_CIS(D)_cc-pVQZ.dat b/static/data/abs/benzothiadiazole_CIS(D)_cc-pVQZ.dat new file mode 100644 index 00000000..82e323d6 --- /dev/null +++ b/static/data/abs/benzothiadiazole_CIS(D)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : CIS(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.74 _ _ false diff --git a/static/data/abs/benzothiadiazole_CIS(D)_cc-pVTZ.dat b/static/data/abs/benzothiadiazole_CIS(D)_cc-pVTZ.dat new file mode 100644 index 00000000..dda4eaec --- /dev/null +++ b/static/data/abs/benzothiadiazole_CIS(D)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : CIS(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.74 _ _ false diff --git a/static/data/abs/benzothiadiazole_EOM-MP2_cc-pVQZ.dat b/static/data/abs/benzothiadiazole_EOM-MP2_cc-pVQZ.dat new file mode 100644 index 00000000..b56f83b3 --- /dev/null +++ b/static/data/abs/benzothiadiazole_EOM-MP2_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : EOM-MP2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 5.03 _ _ false diff --git a/static/data/abs/benzothiadiazole_EOM-MP2_cc-pVTZ.dat b/static/data/abs/benzothiadiazole_EOM-MP2_cc-pVTZ.dat new file mode 100644 index 00000000..d250c94c --- /dev/null +++ b/static/data/abs/benzothiadiazole_EOM-MP2_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : EOM-MP2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 5.03 _ _ false diff --git a/static/data/abs/benzothiadiazole_Exp._Litt..dat b/static/data/abs/benzothiadiazole_Exp._Litt..dat new file mode 100644 index 00000000..c70b0ce0 --- /dev/null +++ b/static/data/abs/benzothiadiazole_Exp._Litt..dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : Exp.,Litt. +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 3.52 _ _ false diff --git a/static/data/abs/benzothiadiazole_RPA(D)_cc-pVQZ.dat b/static/data/abs/benzothiadiazole_RPA(D)_cc-pVQZ.dat new file mode 100644 index 00000000..c65285fd --- /dev/null +++ b/static/data/abs/benzothiadiazole_RPA(D)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : RPA(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.37 _ _ false diff --git a/static/data/abs/benzothiadiazole_RPA(D)_cc-pVTZ.dat b/static/data/abs/benzothiadiazole_RPA(D)_cc-pVTZ.dat new file mode 100644 index 00000000..e18ce05c --- /dev/null +++ b/static/data/abs/benzothiadiazole_RPA(D)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : RPA(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.37 _ _ false diff --git a/static/data/abs/benzothiadiazole_SOPPA_cc-pVQZ.dat b/static/data/abs/benzothiadiazole_SOPPA_cc-pVQZ.dat new file mode 100644 index 00000000..6a4ec277 --- /dev/null +++ b/static/data/abs/benzothiadiazole_SOPPA_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : SOPPA,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 3.79 _ _ false diff --git a/static/data/abs/benzothiadiazole_SOPPA_cc-pVTZ.dat b/static/data/abs/benzothiadiazole_SOPPA_cc-pVTZ.dat new file mode 100644 index 00000000..20df5032 --- /dev/null +++ b/static/data/abs/benzothiadiazole_SOPPA_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : SOPPA,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 3.79 _ _ false diff --git a/static/data/abs/benzothiadiazole_TBE_aug-cc-pVQZ.dat b/static/data/abs/benzothiadiazole_TBE_aug-cc-pVQZ.dat new file mode 100644 index 00000000..af942fbc --- /dev/null +++ b/static/data/abs/benzothiadiazole_TBE_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : TBE,aug-cc-pVQZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.28 _ _ false diff --git a/static/data/abs/benzothiadiazole_TBE_aug-cc-pVTZ.dat b/static/data/abs/benzothiadiazole_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b2fa688b --- /dev/null +++ b/static/data/abs/benzothiadiazole_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.29 _ _ false diff --git a/static/data/abs/benzothiadiazole_TBE_cc-pVQZ.dat b/static/data/abs/benzothiadiazole_TBE_cc-pVQZ.dat new file mode 100644 index 00000000..f08580cf --- /dev/null +++ b/static/data/abs/benzothiadiazole_TBE_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : TBE,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.37 _ _ false diff --git a/static/data/abs/benzothiadiazole_TBE_cc-pVTZ.dat b/static/data/abs/benzothiadiazole_TBE_cc-pVTZ.dat new file mode 100644 index 00000000..7acc7855 --- /dev/null +++ b/static/data/abs/benzothiadiazole_TBE_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzothiadiazole +# Comment : +# code : +# method : TBE,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.37 _ _ false diff --git a/static/data/abs/beta-dipeptide_ADC(2)_cc-pVQZ.dat b/static/data/abs/beta-dipeptide_ADC(2)_cc-pVQZ.dat new file mode 100644 index 00000000..5ef07949 --- /dev/null +++ b/static/data/abs/beta-dipeptide_ADC(2)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : ADC(2),cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.30 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 8.45 _ _ false diff --git a/static/data/abs/beta-dipeptide_ADC(2)_cc-pVTZ.dat b/static/data/abs/beta-dipeptide_ADC(2)_cc-pVTZ.dat new file mode 100644 index 00000000..b48e7941 --- /dev/null +++ b/static/data/abs/beta-dipeptide_ADC(2)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : ADC(2),cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.30 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 8.45 _ _ false diff --git a/static/data/abs/beta-dipeptide_ADC(2.5)_cc-pVQZ.dat b/static/data/abs/beta-dipeptide_ADC(2.5)_cc-pVQZ.dat new file mode 100644 index 00000000..07f8e6dd --- /dev/null +++ b/static/data/abs/beta-dipeptide_ADC(2.5)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : ADC(2.5),cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.59 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.10 _ _ false diff --git a/static/data/abs/beta-dipeptide_ADC(2.5)_cc-pVTZ.dat b/static/data/abs/beta-dipeptide_ADC(2.5)_cc-pVTZ.dat new file mode 100644 index 00000000..d2c4b0b4 --- /dev/null +++ b/static/data/abs/beta-dipeptide_ADC(2.5)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : ADC(2.5),cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.59 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.10 _ _ false diff --git a/static/data/abs/beta-dipeptide_ADC(3)_cc-pVQZ.dat b/static/data/abs/beta-dipeptide_ADC(3)_cc-pVQZ.dat new file mode 100644 index 00000000..0c814351 --- /dev/null +++ b/static/data/abs/beta-dipeptide_ADC(3)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : ADC(3),cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.88 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.76 _ _ false diff --git a/static/data/abs/beta-dipeptide_ADC(3)_cc-pVTZ.dat b/static/data/abs/beta-dipeptide_ADC(3)_cc-pVTZ.dat new file mode 100644 index 00000000..4e61d49d --- /dev/null +++ b/static/data/abs/beta-dipeptide_ADC(3)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : ADC(3),cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.88 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.76 _ _ false diff --git a/static/data/abs/beta-dipeptide_BSE@HF_cc-pVQZ.dat b/static/data/abs/beta-dipeptide_BSE@HF_cc-pVQZ.dat new file mode 100644 index 00000000..5ab3c2db --- /dev/null +++ b/static/data/abs/beta-dipeptide_BSE@HF_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : BSE@HF,cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 9.12 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.67 _ _ false diff --git a/static/data/abs/beta-dipeptide_BSE@HF_cc-pVTZ.dat b/static/data/abs/beta-dipeptide_BSE@HF_cc-pVTZ.dat new file mode 100644 index 00000000..c22b001c --- /dev/null +++ b/static/data/abs/beta-dipeptide_BSE@HF_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : BSE@HF,cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 9.12 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.67 _ _ false diff --git a/static/data/abs/beta-dipeptide_BSE@PBE0_cc-pVQZ.dat b/static/data/abs/beta-dipeptide_BSE@PBE0_cc-pVQZ.dat new file mode 100644 index 00000000..0376883e --- /dev/null +++ b/static/data/abs/beta-dipeptide_BSE@PBE0_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : BSE@PBE0,cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.84 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.38 _ _ false diff --git a/static/data/abs/beta-dipeptide_BSE@PBE0_cc-pVTZ.dat b/static/data/abs/beta-dipeptide_BSE@PBE0_cc-pVTZ.dat new file mode 100644 index 00000000..695e7fda --- /dev/null +++ b/static/data/abs/beta-dipeptide_BSE@PBE0_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : BSE@PBE0,cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.84 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.38 _ _ false diff --git a/static/data/abs/beta-dipeptide_CC2_cc-pVQZ.dat b/static/data/abs/beta-dipeptide_CC2_cc-pVQZ.dat new file mode 100644 index 00000000..5c5dc6a7 --- /dev/null +++ b/static/data/abs/beta-dipeptide_CC2_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : CC2,cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.34 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 8.52 _ _ false diff --git a/static/data/abs/beta-dipeptide_CC2_cc-pVTZ.dat b/static/data/abs/beta-dipeptide_CC2_cc-pVTZ.dat new file mode 100644 index 00000000..1747662b --- /dev/null +++ b/static/data/abs/beta-dipeptide_CC2_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : CC2,cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.34 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 8.52 _ _ false diff --git a/static/data/abs/beta-dipeptide_CC3_cc-pVDZ.dat b/static/data/abs/beta-dipeptide_CC3_cc-pVDZ.dat new file mode 100644 index 00000000..eacf32ef --- /dev/null +++ b/static/data/abs/beta-dipeptide_CC3_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : CC3,cc-pVDZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.72 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.08 _ _ false diff --git a/static/data/abs/beta-dipeptide_CC3_cc-pVQZ.dat b/static/data/abs/beta-dipeptide_CC3_cc-pVQZ.dat new file mode 100644 index 00000000..2186e5a6 --- /dev/null +++ b/static/data/abs/beta-dipeptide_CC3_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : CC3,cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.46 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 8.78 _ _ false diff --git a/static/data/abs/beta-dipeptide_CC3_cc-pVTZ.dat b/static/data/abs/beta-dipeptide_CC3_cc-pVTZ.dat new file mode 100644 index 00000000..577ff0e1 --- /dev/null +++ b/static/data/abs/beta-dipeptide_CC3_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : CC3,cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.46 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 8.78 _ _ false diff --git a/static/data/abs/beta-dipeptide_CCSD(T)(a)*_cc-pVQZ.dat b/static/data/abs/beta-dipeptide_CCSD(T)(a)*_cc-pVQZ.dat new file mode 100644 index 00000000..cefb358b --- /dev/null +++ b/static/data/abs/beta-dipeptide_CCSD(T)(a)*_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.63 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.14 _ _ false diff --git a/static/data/abs/beta-dipeptide_CCSD(T)(a)*_cc-pVTZ.dat b/static/data/abs/beta-dipeptide_CCSD(T)(a)*_cc-pVTZ.dat new file mode 100644 index 00000000..6fc82471 --- /dev/null +++ b/static/data/abs/beta-dipeptide_CCSD(T)(a)*_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.63 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.14 _ _ false diff --git a/static/data/abs/beta-dipeptide_CCSDR(3)_cc-pVQZ.dat b/static/data/abs/beta-dipeptide_CCSDR(3)_cc-pVQZ.dat new file mode 100644 index 00000000..cab173aa --- /dev/null +++ b/static/data/abs/beta-dipeptide_CCSDR(3)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : CCSDR(3),cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.59 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.08 _ _ false diff --git a/static/data/abs/beta-dipeptide_CCSDR(3)_cc-pVTZ.dat b/static/data/abs/beta-dipeptide_CCSDR(3)_cc-pVTZ.dat new file mode 100644 index 00000000..e6f9f995 --- /dev/null +++ b/static/data/abs/beta-dipeptide_CCSDR(3)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : CCSDR(3),cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.59 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.08 _ _ false diff --git a/static/data/abs/beta-dipeptide_CCSDT-3_cc-pVDZ.dat b/static/data/abs/beta-dipeptide_CCSDT-3_cc-pVDZ.dat new file mode 100644 index 00000000..92fb0663 --- /dev/null +++ b/static/data/abs/beta-dipeptide_CCSDT-3_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : CCSDT-3,cc-pVDZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.85 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.32 _ _ false diff --git a/static/data/abs/beta-dipeptide_CCSDT-3_cc-pVQZ.dat b/static/data/abs/beta-dipeptide_CCSDT-3_cc-pVQZ.dat new file mode 100644 index 00000000..6dee0adc --- /dev/null +++ b/static/data/abs/beta-dipeptide_CCSDT-3_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : CCSDT-3,cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.59 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.02 _ _ false diff --git a/static/data/abs/beta-dipeptide_CCSDT-3_cc-pVTZ.dat b/static/data/abs/beta-dipeptide_CCSDT-3_cc-pVTZ.dat new file mode 100644 index 00000000..2ac1a953 --- /dev/null +++ b/static/data/abs/beta-dipeptide_CCSDT-3_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : CCSDT-3,cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.59 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.02 _ _ false diff --git a/static/data/abs/beta-dipeptide_CCSDT_cc-pVDZ.dat b/static/data/abs/beta-dipeptide_CCSDT_cc-pVDZ.dat new file mode 100644 index 00000000..505ca12b --- /dev/null +++ b/static/data/abs/beta-dipeptide_CCSDT_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : CCSDT,cc-pVDZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.77 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.20 _ _ false diff --git a/static/data/abs/beta-dipeptide_CCSD_cc-pVDZ.dat b/static/data/abs/beta-dipeptide_CCSD_cc-pVDZ.dat new file mode 100644 index 00000000..87f362a4 --- /dev/null +++ b/static/data/abs/beta-dipeptide_CCSD_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : CCSD,cc-pVDZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 9.13 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.83 _ _ false diff --git a/static/data/abs/beta-dipeptide_CCSD_cc-pVQZ.dat b/static/data/abs/beta-dipeptide_CCSD_cc-pVQZ.dat new file mode 100644 index 00000000..8cf8f4aa --- /dev/null +++ b/static/data/abs/beta-dipeptide_CCSD_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : CCSD,cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.90 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.58 _ _ false diff --git a/static/data/abs/beta-dipeptide_CCSD_cc-pVTZ.dat b/static/data/abs/beta-dipeptide_CCSD_cc-pVTZ.dat new file mode 100644 index 00000000..7e26a621 --- /dev/null +++ b/static/data/abs/beta-dipeptide_CCSD_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : CCSD,cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.90 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.58 _ _ false diff --git a/static/data/abs/beta-dipeptide_CIS(D)_cc-pVQZ.dat b/static/data/abs/beta-dipeptide_CIS(D)_cc-pVQZ.dat new file mode 100644 index 00000000..56e84e3b --- /dev/null +++ b/static/data/abs/beta-dipeptide_CIS(D)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : CIS(D),cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.60 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.71 _ _ false diff --git a/static/data/abs/beta-dipeptide_CIS(D)_cc-pVTZ.dat b/static/data/abs/beta-dipeptide_CIS(D)_cc-pVTZ.dat new file mode 100644 index 00000000..a92a0a29 --- /dev/null +++ b/static/data/abs/beta-dipeptide_CIS(D)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : CIS(D),cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.60 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.71 _ _ false diff --git a/static/data/abs/beta-dipeptide_EOM-MP2_cc-pVQZ.dat b/static/data/abs/beta-dipeptide_EOM-MP2_cc-pVQZ.dat new file mode 100644 index 00000000..f6a68de4 --- /dev/null +++ b/static/data/abs/beta-dipeptide_EOM-MP2_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : EOM-MP2,cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 9.00 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.63 _ _ false diff --git a/static/data/abs/beta-dipeptide_EOM-MP2_cc-pVTZ.dat b/static/data/abs/beta-dipeptide_EOM-MP2_cc-pVTZ.dat new file mode 100644 index 00000000..f777ba91 --- /dev/null +++ b/static/data/abs/beta-dipeptide_EOM-MP2_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : EOM-MP2,cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 9.00 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.63 _ _ false diff --git a/static/data/abs/beta-dipeptide_RPA(D)_cc-pVQZ.dat b/static/data/abs/beta-dipeptide_RPA(D)_cc-pVQZ.dat new file mode 100644 index 00000000..ca5adb73 --- /dev/null +++ b/static/data/abs/beta-dipeptide_RPA(D)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : RPA(D),cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.44 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.67 _ _ false diff --git a/static/data/abs/beta-dipeptide_RPA(D)_cc-pVTZ.dat b/static/data/abs/beta-dipeptide_RPA(D)_cc-pVTZ.dat new file mode 100644 index 00000000..2ad8a835 --- /dev/null +++ b/static/data/abs/beta-dipeptide_RPA(D)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : RPA(D),cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.44 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.67 _ _ false diff --git a/static/data/abs/beta-dipeptide_SOPPA_cc-pVQZ.dat b/static/data/abs/beta-dipeptide_SOPPA_cc-pVQZ.dat new file mode 100644 index 00000000..ed6b1abc --- /dev/null +++ b/static/data/abs/beta-dipeptide_SOPPA_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : SOPPA,cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 7.96 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 8.16 _ _ false diff --git a/static/data/abs/beta-dipeptide_SOPPA_cc-pVTZ.dat b/static/data/abs/beta-dipeptide_SOPPA_cc-pVTZ.dat new file mode 100644 index 00000000..5b78165e --- /dev/null +++ b/static/data/abs/beta-dipeptide_SOPPA_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : SOPPA,cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 7.96 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 8.16 _ _ false diff --git a/static/data/abs/beta-dipeptide_TBE_cc-pVQZ.dat b/static/data/abs/beta-dipeptide_TBE_cc-pVQZ.dat new file mode 100644 index 00000000..21348a61 --- /dev/null +++ b/static/data/abs/beta-dipeptide_TBE_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : TBE,cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.51 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 8.90 _ _ false diff --git a/static/data/abs/beta-dipeptide_TBE_cc-pVTZ.dat b/static/data/abs/beta-dipeptide_TBE_cc-pVTZ.dat new file mode 100644 index 00000000..3685342f --- /dev/null +++ b/static/data/abs/beta-dipeptide_TBE_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : $\beta$-Dipeptide +# Comment : +# code : +# method : TBE,cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.51 _ _ false + 1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 8.90 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_ADC(2)_cc-pVQZ.dat b/static/data/abs/dimethylaminobenzonitrile_ADC(2)_cc-pVQZ.dat new file mode 100644 index 00000000..9278a38b --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_ADC(2)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : ADC(2),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.73 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_ADC(2)_cc-pVTZ.dat b/static/data/abs/dimethylaminobenzonitrile_ADC(2)_cc-pVTZ.dat new file mode 100644 index 00000000..27405e6d --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_ADC(2)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : ADC(2),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.73 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_ADC(2.5)_cc-pVQZ.dat b/static/data/abs/dimethylaminobenzonitrile_ADC(2.5)_cc-pVQZ.dat new file mode 100644 index 00000000..b0fff671 --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_ADC(2.5)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : ADC(2.5),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.80 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_ADC(2.5)_cc-pVTZ.dat b/static/data/abs/dimethylaminobenzonitrile_ADC(2.5)_cc-pVTZ.dat new file mode 100644 index 00000000..77f9203f --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_ADC(2.5)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : ADC(2.5),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.80 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_ADC(3)_cc-pVQZ.dat b/static/data/abs/dimethylaminobenzonitrile_ADC(3)_cc-pVQZ.dat new file mode 100644 index 00000000..3a3f456a --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_ADC(3)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : ADC(3),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.87 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_ADC(3)_cc-pVTZ.dat b/static/data/abs/dimethylaminobenzonitrile_ADC(3)_cc-pVTZ.dat new file mode 100644 index 00000000..30c4efdd --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_ADC(3)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : ADC(3),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.87 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_BSE@HF_cc-pVQZ.dat b/static/data/abs/dimethylaminobenzonitrile_BSE@HF_cc-pVQZ.dat new file mode 100644 index 00000000..913a18f7 --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_BSE@HF_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : BSE@HF,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.97 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_BSE@HF_cc-pVTZ.dat b/static/data/abs/dimethylaminobenzonitrile_BSE@HF_cc-pVTZ.dat new file mode 100644 index 00000000..3c0b06dc --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_BSE@HF_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : BSE@HF,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.97 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_BSE@PBE0_cc-pVQZ.dat b/static/data/abs/dimethylaminobenzonitrile_BSE@PBE0_cc-pVQZ.dat new file mode 100644 index 00000000..898c317e --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_BSE@PBE0_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : BSE@PBE0,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.89 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_BSE@PBE0_cc-pVTZ.dat b/static/data/abs/dimethylaminobenzonitrile_BSE@PBE0_cc-pVTZ.dat new file mode 100644 index 00000000..e8c7b8d1 --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_BSE@PBE0_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : BSE@PBE0,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.89 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_CC2_cc-pVQZ.dat b/static/data/abs/dimethylaminobenzonitrile_CC2_cc-pVQZ.dat new file mode 100644 index 00000000..f083a631 --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_CC2_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : CC2,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.85 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_CC2_cc-pVTZ.dat b/static/data/abs/dimethylaminobenzonitrile_CC2_cc-pVTZ.dat new file mode 100644 index 00000000..98569d1b --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_CC2_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : CC2,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.85 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_CC3_cc-pVDZ.dat b/static/data/abs/dimethylaminobenzonitrile_CC3_cc-pVDZ.dat new file mode 100644 index 00000000..fa012298 --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_CC3_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : CC3,cc-pVDZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.05 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_CC3_cc-pVQZ.dat b/static/data/abs/dimethylaminobenzonitrile_CC3_cc-pVQZ.dat new file mode 100644 index 00000000..399be82c --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_CC3_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : CC3,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.93 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_CC3_cc-pVTZ.dat b/static/data/abs/dimethylaminobenzonitrile_CC3_cc-pVTZ.dat new file mode 100644 index 00000000..d89c2ace --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_CC3_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : CC3,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.93 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_CCSD(T)(a)*_cc-pVQZ.dat b/static/data/abs/dimethylaminobenzonitrile_CCSD(T)(a)*_cc-pVQZ.dat new file mode 100644 index 00000000..a742dbba --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_CCSD(T)(a)*_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.00 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_CCSD(T)(a)*_cc-pVTZ.dat b/static/data/abs/dimethylaminobenzonitrile_CCSD(T)(a)*_cc-pVTZ.dat new file mode 100644 index 00000000..e2c309fd --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_CCSD(T)(a)*_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.00 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_CCSDR(3)_cc-pVQZ.dat b/static/data/abs/dimethylaminobenzonitrile_CCSDR(3)_cc-pVQZ.dat new file mode 100644 index 00000000..78c68adf --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_CCSDR(3)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : CCSDR(3),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.99 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_CCSDR(3)_cc-pVTZ.dat b/static/data/abs/dimethylaminobenzonitrile_CCSDR(3)_cc-pVTZ.dat new file mode 100644 index 00000000..db32379b --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_CCSDR(3)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : CCSDR(3),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.99 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_CCSDT-3_cc-pVDZ.dat b/static/data/abs/dimethylaminobenzonitrile_CCSDT-3_cc-pVDZ.dat new file mode 100644 index 00000000..a98593fe --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_CCSDT-3_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : CCSDT-3,cc-pVDZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.10 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_CCSDT-3_cc-pVQZ.dat b/static/data/abs/dimethylaminobenzonitrile_CCSDT-3_cc-pVQZ.dat new file mode 100644 index 00000000..84b7f143 --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_CCSDT-3_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : CCSDT-3,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.99 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_CCSDT-3_cc-pVTZ.dat b/static/data/abs/dimethylaminobenzonitrile_CCSDT-3_cc-pVTZ.dat new file mode 100644 index 00000000..cb881779 --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_CCSDT-3_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : CCSDT-3,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.99 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_CCSDT_cc-pVDZ.dat b/static/data/abs/dimethylaminobenzonitrile_CCSDT_cc-pVDZ.dat new file mode 100644 index 00000000..1fb2fbbe --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_CCSDT_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : CCSDT,cc-pVDZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.06 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_CCSD_aug-cc-pVTZ.dat b/static/data/abs/dimethylaminobenzonitrile_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..38b89dbd --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.02 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_CCSD_cc-pVDZ.dat b/static/data/abs/dimethylaminobenzonitrile_CCSD_cc-pVDZ.dat new file mode 100644 index 00000000..3d953fdc --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_CCSD_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : CCSD,cc-pVDZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.20 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_CCSD_cc-pVQZ.dat b/static/data/abs/dimethylaminobenzonitrile_CCSD_cc-pVQZ.dat new file mode 100644 index 00000000..8dd22907 --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_CCSD_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : CCSD,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.10 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_CCSD_cc-pVTZ.dat b/static/data/abs/dimethylaminobenzonitrile_CCSD_cc-pVTZ.dat new file mode 100644 index 00000000..d0edaea5 --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_CCSD_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : CCSD,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.10 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_CIS(D)_cc-pVQZ.dat b/static/data/abs/dimethylaminobenzonitrile_CIS(D)_cc-pVQZ.dat new file mode 100644 index 00000000..321c67db --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_CIS(D)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : CIS(D),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.26 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_CIS(D)_cc-pVTZ.dat b/static/data/abs/dimethylaminobenzonitrile_CIS(D)_cc-pVTZ.dat new file mode 100644 index 00000000..40ef75b1 --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_CIS(D)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : CIS(D),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.26 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_EOM-MP2_cc-pVQZ.dat b/static/data/abs/dimethylaminobenzonitrile_EOM-MP2_cc-pVQZ.dat new file mode 100644 index 00000000..63ec562a --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_EOM-MP2_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : EOM-MP2,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.33 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_EOM-MP2_cc-pVTZ.dat b/static/data/abs/dimethylaminobenzonitrile_EOM-MP2_cc-pVTZ.dat new file mode 100644 index 00000000..0ec33b4b --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_EOM-MP2_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : EOM-MP2,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.33 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_Exp._Litt..dat b/static/data/abs/dimethylaminobenzonitrile_Exp._Litt..dat new file mode 100644 index 00000000..3fa79faa --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_Exp._Litt..dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : Exp.,Litt. +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.57 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_RPA(D)_cc-pVQZ.dat b/static/data/abs/dimethylaminobenzonitrile_RPA(D)_cc-pVQZ.dat new file mode 100644 index 00000000..03e744ea --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_RPA(D)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : RPA(D),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.92 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_RPA(D)_cc-pVTZ.dat b/static/data/abs/dimethylaminobenzonitrile_RPA(D)_cc-pVTZ.dat new file mode 100644 index 00000000..f1dafb29 --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_RPA(D)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : RPA(D),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.92 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_SOPPA_cc-pVQZ.dat b/static/data/abs/dimethylaminobenzonitrile_SOPPA_cc-pVQZ.dat new file mode 100644 index 00000000..206126d9 --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_SOPPA_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : SOPPA,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.20 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_SOPPA_cc-pVTZ.dat b/static/data/abs/dimethylaminobenzonitrile_SOPPA_cc-pVTZ.dat new file mode 100644 index 00000000..f379764d --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_SOPPA_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : SOPPA,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.20 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_TBE_aug-cc-pVQZ.dat b/static/data/abs/dimethylaminobenzonitrile_TBE_aug-cc-pVQZ.dat new file mode 100644 index 00000000..55ccfab0 --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_TBE_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : TBE,aug-cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.86 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_TBE_aug-cc-pVTZ.dat b/static/data/abs/dimethylaminobenzonitrile_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aa5f7ef7 --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.86 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_TBE_cc-pVQZ.dat b/static/data/abs/dimethylaminobenzonitrile_TBE_cc-pVQZ.dat new file mode 100644 index 00000000..f654ba9c --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_TBE_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : TBE,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.94 _ _ false diff --git a/static/data/abs/dimethylaminobenzonitrile_TBE_cc-pVTZ.dat b/static/data/abs/dimethylaminobenzonitrile_TBE_cc-pVTZ.dat new file mode 100644 index 00000000..faf43de9 --- /dev/null +++ b/static/data/abs/dimethylaminobenzonitrile_TBE_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dimethylaminobenzonitrile +# Comment : +# code : +# method : TBE,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.94 _ _ false diff --git a/static/data/abs/dimethylaniline_ADC(2)_cc-pVQZ.dat b/static/data/abs/dimethylaniline_ADC(2)_cc-pVQZ.dat new file mode 100644 index 00000000..b7b897bb --- /dev/null +++ b/static/data/abs/dimethylaniline_ADC(2)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : ADC(2),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.35 _ _ false diff --git a/static/data/abs/dimethylaniline_ADC(2)_cc-pVTZ.dat b/static/data/abs/dimethylaniline_ADC(2)_cc-pVTZ.dat new file mode 100644 index 00000000..82012f04 --- /dev/null +++ b/static/data/abs/dimethylaniline_ADC(2)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : ADC(2),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.35 _ _ false diff --git a/static/data/abs/dimethylaniline_ADC(2.5)_cc-pVQZ.dat b/static/data/abs/dimethylaniline_ADC(2.5)_cc-pVQZ.dat new file mode 100644 index 00000000..9fc66748 --- /dev/null +++ b/static/data/abs/dimethylaniline_ADC(2.5)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : ADC(2.5),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.49 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.44 _ _ false diff --git a/static/data/abs/dimethylaniline_ADC(2.5)_cc-pVTZ.dat b/static/data/abs/dimethylaniline_ADC(2.5)_cc-pVTZ.dat new file mode 100644 index 00000000..9b437289 --- /dev/null +++ b/static/data/abs/dimethylaniline_ADC(2.5)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : ADC(2.5),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.49 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.44 _ _ false diff --git a/static/data/abs/dimethylaniline_ADC(3)_cc-pVQZ.dat b/static/data/abs/dimethylaniline_ADC(3)_cc-pVQZ.dat new file mode 100644 index 00000000..d139a0dd --- /dev/null +++ b/static/data/abs/dimethylaniline_ADC(3)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : ADC(3),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.51 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.52 _ _ false diff --git a/static/data/abs/dimethylaniline_ADC(3)_cc-pVTZ.dat b/static/data/abs/dimethylaniline_ADC(3)_cc-pVTZ.dat new file mode 100644 index 00000000..307283ae --- /dev/null +++ b/static/data/abs/dimethylaniline_ADC(3)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : ADC(3),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.51 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.52 _ _ false diff --git a/static/data/abs/dimethylaniline_BSE@HF_cc-pVQZ.dat b/static/data/abs/dimethylaniline_BSE@HF_cc-pVQZ.dat new file mode 100644 index 00000000..b9a33644 --- /dev/null +++ b/static/data/abs/dimethylaniline_BSE@HF_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : BSE@HF,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.78 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.58 _ _ false diff --git a/static/data/abs/dimethylaniline_BSE@HF_cc-pVTZ.dat b/static/data/abs/dimethylaniline_BSE@HF_cc-pVTZ.dat new file mode 100644 index 00000000..512c6c61 --- /dev/null +++ b/static/data/abs/dimethylaniline_BSE@HF_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : BSE@HF,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.78 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.58 _ _ false diff --git a/static/data/abs/dimethylaniline_BSE@PBE0_cc-pVQZ.dat b/static/data/abs/dimethylaniline_BSE@PBE0_cc-pVQZ.dat new file mode 100644 index 00000000..80ac15c4 --- /dev/null +++ b/static/data/abs/dimethylaniline_BSE@PBE0_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : BSE@PBE0,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.42 _ _ false diff --git a/static/data/abs/dimethylaniline_BSE@PBE0_cc-pVTZ.dat b/static/data/abs/dimethylaniline_BSE@PBE0_cc-pVTZ.dat new file mode 100644 index 00000000..443de215 --- /dev/null +++ b/static/data/abs/dimethylaniline_BSE@PBE0_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : BSE@PBE0,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.42 _ _ false diff --git a/static/data/abs/dimethylaniline_CC2_cc-pVQZ.dat b/static/data/abs/dimethylaniline_CC2_cc-pVQZ.dat new file mode 100644 index 00000000..f9a92054 --- /dev/null +++ b/static/data/abs/dimethylaniline_CC2_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : CC2,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.49 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.44 _ _ false diff --git a/static/data/abs/dimethylaniline_CC2_cc-pVTZ.dat b/static/data/abs/dimethylaniline_CC2_cc-pVTZ.dat new file mode 100644 index 00000000..bb1c26f1 --- /dev/null +++ b/static/data/abs/dimethylaniline_CC2_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : CC2,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.49 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.44 _ _ false diff --git a/static/data/abs/dimethylaniline_CC3_cc-pVDZ.dat b/static/data/abs/dimethylaniline_CC3_cc-pVDZ.dat new file mode 100644 index 00000000..048c2dff --- /dev/null +++ b/static/data/abs/dimethylaniline_CC3_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : CC3,cc-pVDZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.59 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.68 _ _ false diff --git a/static/data/abs/dimethylaniline_CC3_cc-pVQZ.dat b/static/data/abs/dimethylaniline_CC3_cc-pVQZ.dat new file mode 100644 index 00000000..c3c46b46 --- /dev/null +++ b/static/data/abs/dimethylaniline_CC3_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : CC3,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.53 _ _ false diff --git a/static/data/abs/dimethylaniline_CC3_cc-pVTZ.dat b/static/data/abs/dimethylaniline_CC3_cc-pVTZ.dat new file mode 100644 index 00000000..471fd014 --- /dev/null +++ b/static/data/abs/dimethylaniline_CC3_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : CC3,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.53 _ _ false diff --git a/static/data/abs/dimethylaniline_CCSD(T)(a)*_cc-pVQZ.dat b/static/data/abs/dimethylaniline_CCSD(T)(a)*_cc-pVQZ.dat new file mode 100644 index 00000000..728f1b4e --- /dev/null +++ b/static/data/abs/dimethylaniline_CCSD(T)(a)*_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.54 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.59 _ _ false diff --git a/static/data/abs/dimethylaniline_CCSD(T)(a)*_cc-pVTZ.dat b/static/data/abs/dimethylaniline_CCSD(T)(a)*_cc-pVTZ.dat new file mode 100644 index 00000000..89cbce66 --- /dev/null +++ b/static/data/abs/dimethylaniline_CCSD(T)(a)*_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.54 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.59 _ _ false diff --git a/static/data/abs/dimethylaniline_CCSDR(3)_cc-pVQZ.dat b/static/data/abs/dimethylaniline_CCSDR(3)_cc-pVQZ.dat new file mode 100644 index 00000000..a8d63434 --- /dev/null +++ b/static/data/abs/dimethylaniline_CCSDR(3)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : CCSDR(3),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.55 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.58 _ _ false diff --git a/static/data/abs/dimethylaniline_CCSDR(3)_cc-pVTZ.dat b/static/data/abs/dimethylaniline_CCSDR(3)_cc-pVTZ.dat new file mode 100644 index 00000000..47321d21 --- /dev/null +++ b/static/data/abs/dimethylaniline_CCSDR(3)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : CCSDR(3),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.55 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.58 _ _ false diff --git a/static/data/abs/dimethylaniline_CCSDT-3_cc-pVDZ.dat b/static/data/abs/dimethylaniline_CCSDT-3_cc-pVDZ.dat new file mode 100644 index 00000000..8518404d --- /dev/null +++ b/static/data/abs/dimethylaniline_CCSDT-3_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : CCSDT-3,cc-pVDZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.63 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.73 _ _ false diff --git a/static/data/abs/dimethylaniline_CCSDT-3_cc-pVQZ.dat b/static/data/abs/dimethylaniline_CCSDT-3_cc-pVQZ.dat new file mode 100644 index 00000000..85e8f1c6 --- /dev/null +++ b/static/data/abs/dimethylaniline_CCSDT-3_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : CCSDT-3,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.53 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.58 _ _ false diff --git a/static/data/abs/dimethylaniline_CCSDT-3_cc-pVTZ.dat b/static/data/abs/dimethylaniline_CCSDT-3_cc-pVTZ.dat new file mode 100644 index 00000000..9a26291f --- /dev/null +++ b/static/data/abs/dimethylaniline_CCSDT-3_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : CCSDT-3,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.53 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.58 _ _ false diff --git a/static/data/abs/dimethylaniline_CCSDT_cc-pVDZ.dat b/static/data/abs/dimethylaniline_CCSDT_cc-pVDZ.dat new file mode 100644 index 00000000..dc8539d7 --- /dev/null +++ b/static/data/abs/dimethylaniline_CCSDT_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : CCSDT,cc-pVDZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.58 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.69 _ _ false diff --git a/static/data/abs/dimethylaniline_CCSD_aug-cc-pVTZ.dat b/static/data/abs/dimethylaniline_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d13c0d84 --- /dev/null +++ b/static/data/abs/dimethylaniline_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.58 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.54 _ _ false diff --git a/static/data/abs/dimethylaniline_CCSD_cc-pVDZ.dat b/static/data/abs/dimethylaniline_CCSD_cc-pVDZ.dat new file mode 100644 index 00000000..c5ee50aa --- /dev/null +++ b/static/data/abs/dimethylaniline_CCSD_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : CCSD,cc-pVDZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.74 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.81 _ _ false diff --git a/static/data/abs/dimethylaniline_CCSD_cc-pVQZ.dat b/static/data/abs/dimethylaniline_CCSD_cc-pVQZ.dat new file mode 100644 index 00000000..cf7de719 --- /dev/null +++ b/static/data/abs/dimethylaniline_CCSD_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : CCSD,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.66 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.68 _ _ false diff --git a/static/data/abs/dimethylaniline_CCSD_cc-pVTZ.dat b/static/data/abs/dimethylaniline_CCSD_cc-pVTZ.dat new file mode 100644 index 00000000..5242a7a0 --- /dev/null +++ b/static/data/abs/dimethylaniline_CCSD_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : CCSD,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.66 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.68 _ _ false diff --git a/static/data/abs/dimethylaniline_CIS(D)_cc-pVQZ.dat b/static/data/abs/dimethylaniline_CIS(D)_cc-pVQZ.dat new file mode 100644 index 00000000..e37b9334 --- /dev/null +++ b/static/data/abs/dimethylaniline_CIS(D)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : CIS(D),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.67 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.95 _ _ false diff --git a/static/data/abs/dimethylaniline_CIS(D)_cc-pVTZ.dat b/static/data/abs/dimethylaniline_CIS(D)_cc-pVTZ.dat new file mode 100644 index 00000000..ae8c3d3f --- /dev/null +++ b/static/data/abs/dimethylaniline_CIS(D)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : CIS(D),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.67 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.95 _ _ false diff --git a/static/data/abs/dimethylaniline_EOM-MP2_cc-pVQZ.dat b/static/data/abs/dimethylaniline_EOM-MP2_cc-pVQZ.dat new file mode 100644 index 00000000..87771257 --- /dev/null +++ b/static/data/abs/dimethylaniline_EOM-MP2_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : EOM-MP2,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.90 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.85 _ _ false diff --git a/static/data/abs/dimethylaniline_EOM-MP2_cc-pVTZ.dat b/static/data/abs/dimethylaniline_EOM-MP2_cc-pVTZ.dat new file mode 100644 index 00000000..348654a8 --- /dev/null +++ b/static/data/abs/dimethylaniline_EOM-MP2_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : EOM-MP2,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.90 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.85 _ _ false diff --git a/static/data/abs/dimethylaniline_Exp._Litt..dat b/static/data/abs/dimethylaniline_Exp._Litt..dat new file mode 100644 index 00000000..a64472f5 --- /dev/null +++ b/static/data/abs/dimethylaniline_Exp._Litt..dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : Exp.,Litt. +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.30 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.16 _ _ false diff --git a/static/data/abs/dimethylaniline_RPA(D)_cc-pVQZ.dat b/static/data/abs/dimethylaniline_RPA(D)_cc-pVQZ.dat new file mode 100644 index 00000000..39b9dda9 --- /dev/null +++ b/static/data/abs/dimethylaniline_RPA(D)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : RPA(D),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.22 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.63 _ _ false diff --git a/static/data/abs/dimethylaniline_RPA(D)_cc-pVTZ.dat b/static/data/abs/dimethylaniline_RPA(D)_cc-pVTZ.dat new file mode 100644 index 00000000..c2de6a02 --- /dev/null +++ b/static/data/abs/dimethylaniline_RPA(D)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : RPA(D),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.22 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.63 _ _ false diff --git a/static/data/abs/dimethylaniline_SOPPA_cc-pVQZ.dat b/static/data/abs/dimethylaniline_SOPPA_cc-pVQZ.dat new file mode 100644 index 00000000..13eb529f --- /dev/null +++ b/static/data/abs/dimethylaniline_SOPPA_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : SOPPA,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 3.92 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.85 _ _ false diff --git a/static/data/abs/dimethylaniline_SOPPA_cc-pVTZ.dat b/static/data/abs/dimethylaniline_SOPPA_cc-pVTZ.dat new file mode 100644 index 00000000..21e010ee --- /dev/null +++ b/static/data/abs/dimethylaniline_SOPPA_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : SOPPA,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 3.92 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.85 _ _ false diff --git a/static/data/abs/dimethylaniline_TBE_aug-cc-pVQZ.dat b/static/data/abs/dimethylaniline_TBE_aug-cc-pVQZ.dat new file mode 100644 index 00000000..d10e5082 --- /dev/null +++ b/static/data/abs/dimethylaniline_TBE_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : TBE,aug-cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.40 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.40 _ _ false diff --git a/static/data/abs/dimethylaniline_TBE_aug-cc-pVTZ.dat b/static/data/abs/dimethylaniline_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..84534f82 --- /dev/null +++ b/static/data/abs/dimethylaniline_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.39 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.40 _ _ false diff --git a/static/data/abs/dimethylaniline_TBE_cc-pVQZ.dat b/static/data/abs/dimethylaniline_TBE_cc-pVQZ.dat new file mode 100644 index 00000000..833ff5af --- /dev/null +++ b/static/data/abs/dimethylaniline_TBE_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : TBE,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.54 _ _ false diff --git a/static/data/abs/dimethylaniline_TBE_cc-pVTZ.dat b/static/data/abs/dimethylaniline_TBE_cc-pVTZ.dat new file mode 100644 index 00000000..c5b8d9f2 --- /dev/null +++ b/static/data/abs/dimethylaniline_TBE_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Dimethylaniline +# Comment : +# code : +# method : TBE,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.54 _ _ false diff --git a/static/data/abs/dipeptide_ADC(2)_cc-pVQZ.dat b/static/data/abs/dipeptide_ADC(2)_cc-pVQZ.dat new file mode 100644 index 00000000..aa997b83 --- /dev/null +++ b/static/data/abs/dipeptide_ADC(2)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : ADC(2),cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 7.82 _ _ false diff --git a/static/data/abs/dipeptide_ADC(2)_cc-pVTZ.dat b/static/data/abs/dipeptide_ADC(2)_cc-pVTZ.dat new file mode 100644 index 00000000..eca5af63 --- /dev/null +++ b/static/data/abs/dipeptide_ADC(2)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : ADC(2),cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 7.82 _ _ false diff --git a/static/data/abs/dipeptide_ADC(2.5)_cc-pVQZ.dat b/static/data/abs/dipeptide_ADC(2.5)_cc-pVQZ.dat new file mode 100644 index 00000000..4e1cf16b --- /dev/null +++ b/static/data/abs/dipeptide_ADC(2.5)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : ADC(2.5),cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 8.52 _ _ false diff --git a/static/data/abs/dipeptide_ADC(2.5)_cc-pVTZ.dat b/static/data/abs/dipeptide_ADC(2.5)_cc-pVTZ.dat new file mode 100644 index 00000000..086e3f9c --- /dev/null +++ b/static/data/abs/dipeptide_ADC(2.5)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : ADC(2.5),cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 8.52 _ _ false diff --git a/static/data/abs/dipeptide_ADC(3)_cc-pVQZ.dat b/static/data/abs/dipeptide_ADC(3)_cc-pVQZ.dat new file mode 100644 index 00000000..bf44fd3b --- /dev/null +++ b/static/data/abs/dipeptide_ADC(3)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : ADC(3),cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 9.22 _ _ false diff --git a/static/data/abs/dipeptide_ADC(3)_cc-pVTZ.dat b/static/data/abs/dipeptide_ADC(3)_cc-pVTZ.dat new file mode 100644 index 00000000..fd7e9c89 --- /dev/null +++ b/static/data/abs/dipeptide_ADC(3)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : ADC(3),cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 9.22 _ _ false diff --git a/static/data/abs/dipeptide_BSE@HF_cc-pVQZ.dat b/static/data/abs/dipeptide_BSE@HF_cc-pVQZ.dat new file mode 100644 index 00000000..d6bf0207 --- /dev/null +++ b/static/data/abs/dipeptide_BSE@HF_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : BSE@HF,cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 9.03 _ _ false diff --git a/static/data/abs/dipeptide_BSE@HF_cc-pVTZ.dat b/static/data/abs/dipeptide_BSE@HF_cc-pVTZ.dat new file mode 100644 index 00000000..8f5206e7 --- /dev/null +++ b/static/data/abs/dipeptide_BSE@HF_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : BSE@HF,cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 9.03 _ _ false diff --git a/static/data/abs/dipeptide_BSE@PBE0_cc-pVQZ.dat b/static/data/abs/dipeptide_BSE@PBE0_cc-pVQZ.dat new file mode 100644 index 00000000..3bc5bb05 --- /dev/null +++ b/static/data/abs/dipeptide_BSE@PBE0_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : BSE@PBE0,cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 8.59 _ _ false diff --git a/static/data/abs/dipeptide_BSE@PBE0_cc-pVTZ.dat b/static/data/abs/dipeptide_BSE@PBE0_cc-pVTZ.dat new file mode 100644 index 00000000..41b267f0 --- /dev/null +++ b/static/data/abs/dipeptide_BSE@PBE0_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : BSE@PBE0,cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 8.59 _ _ false diff --git a/static/data/abs/dipeptide_CC2_cc-pVQZ.dat b/static/data/abs/dipeptide_CC2_cc-pVQZ.dat new file mode 100644 index 00000000..c8efd457 --- /dev/null +++ b/static/data/abs/dipeptide_CC2_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : CC2,cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 7.89 _ _ false diff --git a/static/data/abs/dipeptide_CC2_cc-pVTZ.dat b/static/data/abs/dipeptide_CC2_cc-pVTZ.dat new file mode 100644 index 00000000..6c7fa040 --- /dev/null +++ b/static/data/abs/dipeptide_CC2_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : CC2,cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 7.89 _ _ false diff --git a/static/data/abs/dipeptide_CC3_cc-pVDZ.dat b/static/data/abs/dipeptide_CC3_cc-pVDZ.dat new file mode 100644 index 00000000..988d9484 --- /dev/null +++ b/static/data/abs/dipeptide_CC3_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : CC3,cc-pVDZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 8.28 _ _ false diff --git a/static/data/abs/dipeptide_CC3_cc-pVQZ.dat b/static/data/abs/dipeptide_CC3_cc-pVQZ.dat new file mode 100644 index 00000000..3dd61315 --- /dev/null +++ b/static/data/abs/dipeptide_CC3_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : CC3,cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 8.04 _ _ false diff --git a/static/data/abs/dipeptide_CC3_cc-pVTZ.dat b/static/data/abs/dipeptide_CC3_cc-pVTZ.dat new file mode 100644 index 00000000..8e632025 --- /dev/null +++ b/static/data/abs/dipeptide_CC3_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : CC3,cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 8.04 _ _ false diff --git a/static/data/abs/dipeptide_CCSD(T)(a)*_cc-pVQZ.dat b/static/data/abs/dipeptide_CCSD(T)(a)*_cc-pVQZ.dat new file mode 100644 index 00000000..0cbe760d --- /dev/null +++ b/static/data/abs/dipeptide_CCSD(T)(a)*_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 8.37 _ _ false diff --git a/static/data/abs/dipeptide_CCSD(T)(a)*_cc-pVTZ.dat b/static/data/abs/dipeptide_CCSD(T)(a)*_cc-pVTZ.dat new file mode 100644 index 00000000..3a9ebbde --- /dev/null +++ b/static/data/abs/dipeptide_CCSD(T)(a)*_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 8.37 _ _ false diff --git a/static/data/abs/dipeptide_CCSDR(3)_cc-pVQZ.dat b/static/data/abs/dipeptide_CCSDR(3)_cc-pVQZ.dat new file mode 100644 index 00000000..2fd8f7a6 --- /dev/null +++ b/static/data/abs/dipeptide_CCSDR(3)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : CCSDR(3),cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 8.33 _ _ false diff --git a/static/data/abs/dipeptide_CCSDR(3)_cc-pVTZ.dat b/static/data/abs/dipeptide_CCSDR(3)_cc-pVTZ.dat new file mode 100644 index 00000000..1c6cbddc --- /dev/null +++ b/static/data/abs/dipeptide_CCSDR(3)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : CCSDR(3),cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 8.33 _ _ false diff --git a/static/data/abs/dipeptide_CCSDT-3_cc-pVDZ.dat b/static/data/abs/dipeptide_CCSDT-3_cc-pVDZ.dat new file mode 100644 index 00000000..87c51a58 --- /dev/null +++ b/static/data/abs/dipeptide_CCSDT-3_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : CCSDT-3,cc-pVDZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 8.53 _ _ false diff --git a/static/data/abs/dipeptide_CCSDT-3_cc-pVQZ.dat b/static/data/abs/dipeptide_CCSDT-3_cc-pVQZ.dat new file mode 100644 index 00000000..f41ba23c --- /dev/null +++ b/static/data/abs/dipeptide_CCSDT-3_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : CCSDT-3,cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 8.31 _ _ false diff --git a/static/data/abs/dipeptide_CCSDT-3_cc-pVTZ.dat b/static/data/abs/dipeptide_CCSDT-3_cc-pVTZ.dat new file mode 100644 index 00000000..52814e72 --- /dev/null +++ b/static/data/abs/dipeptide_CCSDT-3_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : CCSDT-3,cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 8.31 _ _ false diff --git a/static/data/abs/dipeptide_CCSDT_cc-pVDZ.dat b/static/data/abs/dipeptide_CCSDT_cc-pVDZ.dat new file mode 100644 index 00000000..777640b7 --- /dev/null +++ b/static/data/abs/dipeptide_CCSDT_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : CCSDT,cc-pVDZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 8.39 _ _ false diff --git a/static/data/abs/dipeptide_CCSD_cc-pVDZ.dat b/static/data/abs/dipeptide_CCSD_cc-pVDZ.dat new file mode 100644 index 00000000..b22e3344 --- /dev/null +++ b/static/data/abs/dipeptide_CCSD_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : CCSD,cc-pVDZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 9.07 _ _ false diff --git a/static/data/abs/dipeptide_CCSD_cc-pVQZ.dat b/static/data/abs/dipeptide_CCSD_cc-pVQZ.dat new file mode 100644 index 00000000..cc21f516 --- /dev/null +++ b/static/data/abs/dipeptide_CCSD_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : CCSD,cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 8.92 _ _ false diff --git a/static/data/abs/dipeptide_CCSD_cc-pVTZ.dat b/static/data/abs/dipeptide_CCSD_cc-pVTZ.dat new file mode 100644 index 00000000..cfe1d3e0 --- /dev/null +++ b/static/data/abs/dipeptide_CCSD_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : CCSD,cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 8.92 _ _ false diff --git a/static/data/abs/dipeptide_CIS(D)_cc-pVQZ.dat b/static/data/abs/dipeptide_CIS(D)_cc-pVQZ.dat new file mode 100644 index 00000000..ce520e82 --- /dev/null +++ b/static/data/abs/dipeptide_CIS(D)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : CIS(D),cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 9.51 _ _ false diff --git a/static/data/abs/dipeptide_CIS(D)_cc-pVTZ.dat b/static/data/abs/dipeptide_CIS(D)_cc-pVTZ.dat new file mode 100644 index 00000000..99b75a40 --- /dev/null +++ b/static/data/abs/dipeptide_CIS(D)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : CIS(D),cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 9.51 _ _ false diff --git a/static/data/abs/dipeptide_EOM-MP2_cc-pVQZ.dat b/static/data/abs/dipeptide_EOM-MP2_cc-pVQZ.dat new file mode 100644 index 00000000..ca59bdd7 --- /dev/null +++ b/static/data/abs/dipeptide_EOM-MP2_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : EOM-MP2,cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 9.01 _ _ false diff --git a/static/data/abs/dipeptide_EOM-MP2_cc-pVTZ.dat b/static/data/abs/dipeptide_EOM-MP2_cc-pVTZ.dat new file mode 100644 index 00000000..42401ccc --- /dev/null +++ b/static/data/abs/dipeptide_EOM-MP2_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : EOM-MP2,cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 9.01 _ _ false diff --git a/static/data/abs/dipeptide_RPA(D)_cc-pVQZ.dat b/static/data/abs/dipeptide_RPA(D)_cc-pVQZ.dat new file mode 100644 index 00000000..f52445ac --- /dev/null +++ b/static/data/abs/dipeptide_RPA(D)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : RPA(D),cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 9.37 _ _ false diff --git a/static/data/abs/dipeptide_RPA(D)_cc-pVTZ.dat b/static/data/abs/dipeptide_RPA(D)_cc-pVTZ.dat new file mode 100644 index 00000000..77c4d8c1 --- /dev/null +++ b/static/data/abs/dipeptide_RPA(D)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : RPA(D),cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 9.37 _ _ false diff --git a/static/data/abs/dipeptide_SOPPA_cc-pVQZ.dat b/static/data/abs/dipeptide_SOPPA_cc-pVQZ.dat new file mode 100644 index 00000000..6242313d --- /dev/null +++ b/static/data/abs/dipeptide_SOPPA_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : SOPPA,cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 7.48 _ _ false diff --git a/static/data/abs/dipeptide_SOPPA_cc-pVTZ.dat b/static/data/abs/dipeptide_SOPPA_cc-pVTZ.dat new file mode 100644 index 00000000..c0001d28 --- /dev/null +++ b/static/data/abs/dipeptide_SOPPA_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : SOPPA,cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 7.48 _ _ false diff --git a/static/data/abs/dipeptide_TBE_cc-pVQZ.dat b/static/data/abs/dipeptide_TBE_cc-pVQZ.dat new file mode 100644 index 00000000..e38158bb --- /dev/null +++ b/static/data/abs/dipeptide_TBE_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : TBE,cc-pVQZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 8.15 _ _ false diff --git a/static/data/abs/dipeptide_TBE_cc-pVTZ.dat b/static/data/abs/dipeptide_TBE_cc-pVTZ.dat new file mode 100644 index 00000000..9f23387a --- /dev/null +++ b/static/data/abs/dipeptide_TBE_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Dipeptide +# Comment : +# code : +# method : TBE,cc-pVTZ +# geom : MP2,6-31G* +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 7 1 A^{\prime\prime} (\mathrm{CT}) 8.15 _ _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(2)_cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_ADC(2)_cc-pVQZ.dat new file mode 100644 index 00000000..7a7a277c --- /dev/null +++ b/static/data/abs/hydrogen_chloride_ADC(2)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : ADC(2),cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.30 _ _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(2)_cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_ADC(2)_cc-pVTZ.dat new file mode 100644 index 00000000..759f61dd --- /dev/null +++ b/static/data/abs/hydrogen_chloride_ADC(2)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : ADC(2),cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.30 _ _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(2.5)_cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_ADC(2.5)_cc-pVQZ.dat new file mode 100644 index 00000000..ffec06aa --- /dev/null +++ b/static/data/abs/hydrogen_chloride_ADC(2.5)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : ADC(2.5),cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.16 _ _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(2.5)_cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_ADC(2.5)_cc-pVTZ.dat new file mode 100644 index 00000000..cb1690a1 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_ADC(2.5)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : ADC(2.5),cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.16 _ _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(3)_cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_ADC(3)_cc-pVQZ.dat new file mode 100644 index 00000000..d0d8e26c --- /dev/null +++ b/static/data/abs/hydrogen_chloride_ADC(3)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : ADC(3),cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.02 _ _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(3)_cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_ADC(3)_cc-pVTZ.dat new file mode 100644 index 00000000..8d5fd991 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_ADC(3)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : ADC(3),cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.02 _ _ false diff --git a/static/data/abs/hydrogen_chloride_BSE@HF_cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_BSE@HF_cc-pVQZ.dat new file mode 100644 index 00000000..c3d11908 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_BSE@HF_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : BSE@HF,cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.41 _ _ false diff --git a/static/data/abs/hydrogen_chloride_BSE@HF_cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_BSE@HF_cc-pVTZ.dat new file mode 100644 index 00000000..9f75fa56 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_BSE@HF_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : BSE@HF,cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.41 _ _ false diff --git a/static/data/abs/hydrogen_chloride_BSE@PBE0_cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_BSE@PBE0_cc-pVQZ.dat new file mode 100644 index 00000000..cb0b771c --- /dev/null +++ b/static/data/abs/hydrogen_chloride_BSE@PBE0_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : BSE@PBE0,cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.72 _ _ false diff --git a/static/data/abs/hydrogen_chloride_BSE@PBE0_cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_BSE@PBE0_cc-pVTZ.dat new file mode 100644 index 00000000..f509d421 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_BSE@PBE0_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : BSE@PBE0,cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.72 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC2_cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC2_cc-pVQZ.dat new file mode 100644 index 00000000..2e50fd1d --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CC2_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : CC2,cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.28 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC2_cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC2_cc-pVTZ.dat new file mode 100644 index 00000000..b59eec21 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CC2_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : CC2,cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.28 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CC3_cc-pVDZ.dat new file mode 100644 index 00000000..c3b180bf --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CC3_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : CC3,cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.23 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3_cc-pVQZ.dat new file mode 100644 index 00000000..664e954b --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CC3_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : CC3,cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.11 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3_cc-pVTZ.dat new file mode 100644 index 00000000..3283d9f5 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CC3_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : CC3,cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.11 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSD(T)(a)*_cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CCSD(T)(a)*_cc-pVQZ.dat new file mode 100644 index 00000000..194f4898 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSD(T)(a)*_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.10 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSD(T)(a)*_cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSD(T)(a)*_cc-pVTZ.dat new file mode 100644 index 00000000..3ef7c05f --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSD(T)(a)*_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.10 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDR(3)_cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CCSDR(3)_cc-pVQZ.dat new file mode 100644 index 00000000..c18557ba --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSDR(3)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : CCSDR(3),cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.10 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDR(3)_cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDR(3)_cc-pVTZ.dat new file mode 100644 index 00000000..7af9143e --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSDR(3)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : CCSDR(3),cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.10 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ_CT.dat b/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ_CT.dat new file mode 100644 index 00000000..1810b356 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ_CT.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.85 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT-3_cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDT-3_cc-pVDZ.dat new file mode 100644 index 00000000..fe205165 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSDT-3_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : CCSDT-3,cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.24 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT-3_cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CCSDT-3_cc-pVQZ.dat new file mode 100644 index 00000000..9292e9be --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSDT-3_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : CCSDT-3,cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.12 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT-3_cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDT-3_cc-pVTZ.dat new file mode 100644 index 00000000..05f7a437 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSDT-3_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : CCSDT-3,cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.12 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT_cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_cc-pVDZ.dat new file mode 100644 index 00000000..b3d6273c --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSDT_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : CCSDT,cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.23 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ_CT.dat b/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ_CT.dat new file mode 100644 index 00000000..51c3ce80 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ_CT.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.91 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSD_cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSD_cc-pVDZ.dat new file mode 100644 index 00000000..e8cf15e3 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSD_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : CCSD,cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.29 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSD_cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CCSD_cc-pVQZ.dat new file mode 100644 index 00000000..34ea3d5b --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSD_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : CCSD,cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.18 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSD_cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSD_cc-pVTZ.dat new file mode 100644 index 00000000..2a9658bf --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSD_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : CCSD,cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.18 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CIS(D)_cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CIS(D)_cc-pVQZ.dat new file mode 100644 index 00000000..908b36c9 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CIS(D)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : CIS(D),cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.32 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CIS(D)_cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CIS(D)_cc-pVTZ.dat new file mode 100644 index 00000000..626ad430 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CIS(D)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : CIS(D),cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.32 _ _ false diff --git a/static/data/abs/hydrogen_chloride_EOM-MP2_cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_EOM-MP2_cc-pVQZ.dat new file mode 100644 index 00000000..68264d1c --- /dev/null +++ b/static/data/abs/hydrogen_chloride_EOM-MP2_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : EOM-MP2,cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.98 _ _ false diff --git a/static/data/abs/hydrogen_chloride_EOM-MP2_cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_EOM-MP2_cc-pVTZ.dat new file mode 100644 index 00000000..446d3172 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_EOM-MP2_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : EOM-MP2,cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.98 _ _ false diff --git a/static/data/abs/hydrogen_chloride_RPA(D)_cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_RPA(D)_cc-pVQZ.dat new file mode 100644 index 00000000..42f25055 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_RPA(D)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : RPA(D),cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.07 _ _ false diff --git a/static/data/abs/hydrogen_chloride_RPA(D)_cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_RPA(D)_cc-pVTZ.dat new file mode 100644 index 00000000..d8fa712d --- /dev/null +++ b/static/data/abs/hydrogen_chloride_RPA(D)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : RPA(D),cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.07 _ _ false diff --git a/static/data/abs/hydrogen_chloride_SOPPA_cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_SOPPA_cc-pVQZ.dat new file mode 100644 index 00000000..ea6b82d4 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_SOPPA_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : SOPPA,cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.05 _ _ false diff --git a/static/data/abs/hydrogen_chloride_SOPPA_cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_SOPPA_cc-pVTZ.dat new file mode 100644 index 00000000..d8b41ce0 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_SOPPA_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : SOPPA,cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.05 _ _ false diff --git a/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVQZ.dat new file mode 100644 index 00000000..41f38710 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : TBE,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVQZ_CT.dat b/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVQZ_CT.dat new file mode 100644 index 00000000..41f38710 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVQZ_CT.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : TBE,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ_CT.dat b/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ_CT.dat new file mode 100644 index 00000000..df6b166f --- /dev/null +++ b/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ_CT.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_TBE_cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_TBE_cc-pVQZ.dat new file mode 100644 index 00000000..2768210b --- /dev/null +++ b/static/data/abs/hydrogen_chloride_TBE_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : TBE,cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.10 _ _ false diff --git a/static/data/abs/hydrogen_chloride_TBE_cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_TBE_cc-pVTZ.dat new file mode 100644 index 00000000..44375145 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_TBE_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen Chloride +# Comment : +# code : +# method : TBE,cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 8.10 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_ADC(2)_cc-pVQZ.dat b/static/data/abs/n-phenylpyrrole_ADC(2)_cc-pVQZ.dat new file mode 100644 index 00000000..1a9fce82 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_ADC(2)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : ADC(2),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.57 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.07 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_ADC(2)_cc-pVTZ.dat b/static/data/abs/n-phenylpyrrole_ADC(2)_cc-pVTZ.dat new file mode 100644 index 00000000..13a9850f --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_ADC(2)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : ADC(2),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.57 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.07 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_ADC(2.5)_cc-pVQZ.dat b/static/data/abs/n-phenylpyrrole_ADC(2.5)_cc-pVQZ.dat new file mode 100644 index 00000000..a20db0a5 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_ADC(2.5)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : ADC(2.5),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.52 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.11 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_ADC(2.5)_cc-pVTZ.dat b/static/data/abs/n-phenylpyrrole_ADC(2.5)_cc-pVTZ.dat new file mode 100644 index 00000000..ed19c4fc --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_ADC(2.5)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : ADC(2.5),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.52 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.11 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_ADC(3)_cc-pVQZ.dat b/static/data/abs/n-phenylpyrrole_ADC(3)_cc-pVQZ.dat new file mode 100644 index 00000000..cb5e1185 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_ADC(3)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : ADC(3),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.46 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.16 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_ADC(3)_cc-pVTZ.dat b/static/data/abs/n-phenylpyrrole_ADC(3)_cc-pVTZ.dat new file mode 100644 index 00000000..1daa0433 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_ADC(3)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : ADC(3),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.46 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.16 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_BSE@HF_cc-pVQZ.dat b/static/data/abs/n-phenylpyrrole_BSE@HF_cc-pVQZ.dat new file mode 100644 index 00000000..2da74ff8 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_BSE@HF_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : BSE@HF,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.59 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.35 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_BSE@HF_cc-pVTZ.dat b/static/data/abs/n-phenylpyrrole_BSE@HF_cc-pVTZ.dat new file mode 100644 index 00000000..f0e8f870 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_BSE@HF_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : BSE@HF,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.59 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.35 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_BSE@PBE0_cc-pVQZ.dat b/static/data/abs/n-phenylpyrrole_BSE@PBE0_cc-pVQZ.dat new file mode 100644 index 00000000..00ddab47 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_BSE@PBE0_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : BSE@PBE0,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.29 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.03 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_BSE@PBE0_cc-pVTZ.dat b/static/data/abs/n-phenylpyrrole_BSE@PBE0_cc-pVTZ.dat new file mode 100644 index 00000000..1b285197 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_BSE@PBE0_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : BSE@PBE0,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.29 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.03 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_CC2_cc-pVQZ.dat b/static/data/abs/n-phenylpyrrole_CC2_cc-pVQZ.dat new file mode 100644 index 00000000..7619a56a --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_CC2_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : CC2,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.55 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.02 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_CC2_cc-pVTZ.dat b/static/data/abs/n-phenylpyrrole_CC2_cc-pVTZ.dat new file mode 100644 index 00000000..cdb589b6 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_CC2_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : CC2,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.55 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.02 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_CC3_cc-pVDZ.dat b/static/data/abs/n-phenylpyrrole_CC3_cc-pVDZ.dat new file mode 100644 index 00000000..0a79234f --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_CC3_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : CC3,cc-pVDZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.67 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.17 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_CC3_cc-pVQZ.dat b/static/data/abs/n-phenylpyrrole_CC3_cc-pVQZ.dat new file mode 100644 index 00000000..fed5d8ed --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_CC3_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : CC3,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.50 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.97 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_CC3_cc-pVTZ.dat b/static/data/abs/n-phenylpyrrole_CC3_cc-pVTZ.dat new file mode 100644 index 00000000..62ab7925 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_CC3_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : CC3,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.50 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.97 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_CCSD(T)(a)*_cc-pVQZ.dat b/static/data/abs/n-phenylpyrrole_CCSD(T)(a)*_cc-pVQZ.dat new file mode 100644 index 00000000..028a1f0d --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_CCSD(T)(a)*_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.62 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.18 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_CCSD(T)(a)*_cc-pVTZ.dat b/static/data/abs/n-phenylpyrrole_CCSD(T)(a)*_cc-pVTZ.dat new file mode 100644 index 00000000..de17f2c9 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_CCSD(T)(a)*_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.62 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.18 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_CCSDR(3)_cc-pVQZ.dat b/static/data/abs/n-phenylpyrrole_CCSDR(3)_cc-pVQZ.dat new file mode 100644 index 00000000..92efa8c4 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_CCSDR(3)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : CCSDR(3),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.61 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.16 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_CCSDR(3)_cc-pVTZ.dat b/static/data/abs/n-phenylpyrrole_CCSDR(3)_cc-pVTZ.dat new file mode 100644 index 00000000..0b8dd007 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_CCSDR(3)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : CCSDR(3),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.61 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.16 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_CCSDT-3_cc-pVDZ.dat b/static/data/abs/n-phenylpyrrole_CCSDT-3_cc-pVDZ.dat new file mode 100644 index 00000000..4e8a3bfe --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_CCSDT-3_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : CCSDT-3,cc-pVDZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.77 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.33 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_CCSDT-3_cc-pVQZ.dat b/static/data/abs/n-phenylpyrrole_CCSDT-3_cc-pVQZ.dat new file mode 100644 index 00000000..353105bd --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_CCSDT-3_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : CCSDT-3,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.60 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.14 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_CCSDT-3_cc-pVTZ.dat b/static/data/abs/n-phenylpyrrole_CCSDT-3_cc-pVTZ.dat new file mode 100644 index 00000000..f773d61c --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_CCSDT-3_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : CCSDT-3,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.60 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.14 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_CCSDT_cc-pVDZ.dat b/static/data/abs/n-phenylpyrrole_CCSDT_cc-pVDZ.dat new file mode 100644 index 00000000..cba74ff7 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_CCSDT_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : CCSDT,cc-pVDZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.70 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.24 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_CCSD_aug-cc-pVTZ.dat b/static/data/abs/n-phenylpyrrole_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..efd9993f --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.63 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.34 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_CCSD_cc-pVDZ.dat b/static/data/abs/n-phenylpyrrole_CCSD_cc-pVDZ.dat new file mode 100644 index 00000000..ef7bc364 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_CCSD_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : CCSD,cc-pVDZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 6.02 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.72 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_CCSD_cc-pVQZ.dat b/static/data/abs/n-phenylpyrrole_CCSD_cc-pVQZ.dat new file mode 100644 index 00000000..a53efcb8 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_CCSD_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : CCSD,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.84 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.52 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_CCSD_cc-pVTZ.dat b/static/data/abs/n-phenylpyrrole_CCSD_cc-pVTZ.dat new file mode 100644 index 00000000..43ea6cea --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_CCSD_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : CCSD,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.84 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.52 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_CIS(D)_cc-pVQZ.dat b/static/data/abs/n-phenylpyrrole_CIS(D)_cc-pVQZ.dat new file mode 100644 index 00000000..71cd50e0 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_CIS(D)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : CIS(D),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.98 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.35 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_CIS(D)_cc-pVTZ.dat b/static/data/abs/n-phenylpyrrole_CIS(D)_cc-pVTZ.dat new file mode 100644 index 00000000..27b768ab --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_CIS(D)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : CIS(D),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.98 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.35 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_EOM-MP2_cc-pVQZ.dat b/static/data/abs/n-phenylpyrrole_EOM-MP2_cc-pVQZ.dat new file mode 100644 index 00000000..676fe552 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_EOM-MP2_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : EOM-MP2,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 6.06 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.76 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_EOM-MP2_cc-pVTZ.dat b/static/data/abs/n-phenylpyrrole_EOM-MP2_cc-pVTZ.dat new file mode 100644 index 00000000..a42493d5 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_EOM-MP2_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : EOM-MP2,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 6.06 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.76 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_RPA(D)_cc-pVQZ.dat b/static/data/abs/n-phenylpyrrole_RPA(D)_cc-pVQZ.dat new file mode 100644 index 00000000..a2df10ed --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_RPA(D)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : RPA(D),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.62 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.23 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_RPA(D)_cc-pVTZ.dat b/static/data/abs/n-phenylpyrrole_RPA(D)_cc-pVTZ.dat new file mode 100644 index 00000000..b5fe6047 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_RPA(D)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : RPA(D),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.62 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.23 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_SOPPA_cc-pVQZ.dat b/static/data/abs/n-phenylpyrrole_SOPPA_cc-pVQZ.dat new file mode 100644 index 00000000..4a823ea3 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_SOPPA_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : SOPPA,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.08 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.66 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_SOPPA_cc-pVTZ.dat b/static/data/abs/n-phenylpyrrole_SOPPA_cc-pVTZ.dat new file mode 100644 index 00000000..10c8cbf9 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_SOPPA_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : SOPPA,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.08 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.66 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_TBE_aug-cc-pVQZ.dat b/static/data/abs/n-phenylpyrrole_TBE_aug-cc-pVQZ.dat new file mode 100644 index 00000000..f2032d68 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_TBE_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : TBE,aug-cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.32 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.86 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_TBE_aug-cc-pVTZ.dat b/static/data/abs/n-phenylpyrrole_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e351a869 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.32 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.85 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_TBE_cc-pVQZ.dat b/static/data/abs/n-phenylpyrrole_TBE_cc-pVQZ.dat new file mode 100644 index 00000000..ca651aa5 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_TBE_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : TBE,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.53 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.04 _ _ false diff --git a/static/data/abs/n-phenylpyrrole_TBE_cc-pVTZ.dat b/static/data/abs/n-phenylpyrrole_TBE_cc-pVTZ.dat new file mode 100644 index 00000000..059b5a20 --- /dev/null +++ b/static/data/abs/n-phenylpyrrole_TBE_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : N-Phenylpyrrole +# Comment : +# code : +# method : TBE,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.53 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.04 _ _ false diff --git a/static/data/abs/nitroaniline_ADC(2)_cc-pVQZ.dat b/static/data/abs/nitroaniline_ADC(2)_cc-pVQZ.dat new file mode 100644 index 00000000..68f77fb1 --- /dev/null +++ b/static/data/abs/nitroaniline_ADC(2)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : ADC(2),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.44 _ _ false diff --git a/static/data/abs/nitroaniline_ADC(2)_cc-pVTZ.dat b/static/data/abs/nitroaniline_ADC(2)_cc-pVTZ.dat new file mode 100644 index 00000000..bfdc0c70 --- /dev/null +++ b/static/data/abs/nitroaniline_ADC(2)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : ADC(2),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.44 _ _ false diff --git a/static/data/abs/nitroaniline_ADC(2.5)_cc-pVQZ.dat b/static/data/abs/nitroaniline_ADC(2.5)_cc-pVQZ.dat new file mode 100644 index 00000000..8102c9e2 --- /dev/null +++ b/static/data/abs/nitroaniline_ADC(2.5)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : ADC(2.5),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.43 _ _ false diff --git a/static/data/abs/nitroaniline_ADC(2.5)_cc-pVTZ.dat b/static/data/abs/nitroaniline_ADC(2.5)_cc-pVTZ.dat new file mode 100644 index 00000000..d209ff04 --- /dev/null +++ b/static/data/abs/nitroaniline_ADC(2.5)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : ADC(2.5),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.43 _ _ false diff --git a/static/data/abs/nitroaniline_ADC(3)_cc-pVQZ.dat b/static/data/abs/nitroaniline_ADC(3)_cc-pVQZ.dat new file mode 100644 index 00000000..a9088c3a --- /dev/null +++ b/static/data/abs/nitroaniline_ADC(3)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : ADC(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.42 _ _ false diff --git a/static/data/abs/nitroaniline_ADC(3)_cc-pVTZ.dat b/static/data/abs/nitroaniline_ADC(3)_cc-pVTZ.dat new file mode 100644 index 00000000..8afe50d0 --- /dev/null +++ b/static/data/abs/nitroaniline_ADC(3)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : ADC(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.42 _ _ false diff --git a/static/data/abs/nitroaniline_BSE@HF_cc-pVQZ.dat b/static/data/abs/nitroaniline_BSE@HF_cc-pVQZ.dat new file mode 100644 index 00000000..f3a67db5 --- /dev/null +++ b/static/data/abs/nitroaniline_BSE@HF_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : BSE@HF,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.55 _ _ false diff --git a/static/data/abs/nitroaniline_BSE@HF_cc-pVTZ.dat b/static/data/abs/nitroaniline_BSE@HF_cc-pVTZ.dat new file mode 100644 index 00000000..1cfb0724 --- /dev/null +++ b/static/data/abs/nitroaniline_BSE@HF_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : BSE@HF,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.55 _ _ false diff --git a/static/data/abs/nitroaniline_BSE@PBE0_cc-pVQZ.dat b/static/data/abs/nitroaniline_BSE@PBE0_cc-pVQZ.dat new file mode 100644 index 00000000..3a830010 --- /dev/null +++ b/static/data/abs/nitroaniline_BSE@PBE0_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : BSE@PBE0,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.47 _ _ false diff --git a/static/data/abs/nitroaniline_BSE@PBE0_cc-pVTZ.dat b/static/data/abs/nitroaniline_BSE@PBE0_cc-pVTZ.dat new file mode 100644 index 00000000..7ed75d7e --- /dev/null +++ b/static/data/abs/nitroaniline_BSE@PBE0_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : BSE@PBE0,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.47 _ _ false diff --git a/static/data/abs/nitroaniline_CC2_cc-pVQZ.dat b/static/data/abs/nitroaniline_CC2_cc-pVQZ.dat new file mode 100644 index 00000000..2674666e --- /dev/null +++ b/static/data/abs/nitroaniline_CC2_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : CC2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.55 _ _ false diff --git a/static/data/abs/nitroaniline_CC2_cc-pVTZ.dat b/static/data/abs/nitroaniline_CC2_cc-pVTZ.dat new file mode 100644 index 00000000..a8c5807d --- /dev/null +++ b/static/data/abs/nitroaniline_CC2_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : CC2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.55 _ _ false diff --git a/static/data/abs/nitroaniline_CC3_cc-pVDZ.dat b/static/data/abs/nitroaniline_CC3_cc-pVDZ.dat new file mode 100644 index 00000000..c46a26fa --- /dev/null +++ b/static/data/abs/nitroaniline_CC3_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : CC3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.70 _ _ false diff --git a/static/data/abs/nitroaniline_CC3_cc-pVQZ.dat b/static/data/abs/nitroaniline_CC3_cc-pVQZ.dat new file mode 100644 index 00000000..9ae456f0 --- /dev/null +++ b/static/data/abs/nitroaniline_CC3_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : CC3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.51 _ _ false diff --git a/static/data/abs/nitroaniline_CC3_cc-pVTZ.dat b/static/data/abs/nitroaniline_CC3_cc-pVTZ.dat new file mode 100644 index 00000000..ed0b882b --- /dev/null +++ b/static/data/abs/nitroaniline_CC3_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : CC3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.51 _ _ false diff --git a/static/data/abs/nitroaniline_CCSD(T)(a)*_cc-pVQZ.dat b/static/data/abs/nitroaniline_CCSD(T)(a)*_cc-pVQZ.dat new file mode 100644 index 00000000..7c40cf6b --- /dev/null +++ b/static/data/abs/nitroaniline_CCSD(T)(a)*_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.67 _ _ false diff --git a/static/data/abs/nitroaniline_CCSD(T)(a)*_cc-pVTZ.dat b/static/data/abs/nitroaniline_CCSD(T)(a)*_cc-pVTZ.dat new file mode 100644 index 00000000..238ee740 --- /dev/null +++ b/static/data/abs/nitroaniline_CCSD(T)(a)*_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.67 _ _ false diff --git a/static/data/abs/nitroaniline_CCSDR(3)_cc-pVQZ.dat b/static/data/abs/nitroaniline_CCSDR(3)_cc-pVQZ.dat new file mode 100644 index 00000000..dee96702 --- /dev/null +++ b/static/data/abs/nitroaniline_CCSDR(3)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : CCSDR(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.65 _ _ false diff --git a/static/data/abs/nitroaniline_CCSDR(3)_cc-pVTZ.dat b/static/data/abs/nitroaniline_CCSDR(3)_cc-pVTZ.dat new file mode 100644 index 00000000..342338c2 --- /dev/null +++ b/static/data/abs/nitroaniline_CCSDR(3)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : CCSDR(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.65 _ _ false diff --git a/static/data/abs/nitroaniline_CCSDT-3_cc-pVDZ.dat b/static/data/abs/nitroaniline_CCSDT-3_cc-pVDZ.dat new file mode 100644 index 00000000..b4dcd35b --- /dev/null +++ b/static/data/abs/nitroaniline_CCSDT-3_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : CCSDT-3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.79 _ _ false diff --git a/static/data/abs/nitroaniline_CCSDT-3_cc-pVQZ.dat b/static/data/abs/nitroaniline_CCSDT-3_cc-pVQZ.dat new file mode 100644 index 00000000..77749052 --- /dev/null +++ b/static/data/abs/nitroaniline_CCSDT-3_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : CCSDT-3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.61 _ _ false diff --git a/static/data/abs/nitroaniline_CCSDT-3_cc-pVTZ.dat b/static/data/abs/nitroaniline_CCSDT-3_cc-pVTZ.dat new file mode 100644 index 00000000..f605d323 --- /dev/null +++ b/static/data/abs/nitroaniline_CCSDT-3_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : CCSDT-3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.61 _ _ false diff --git a/static/data/abs/nitroaniline_CCSDT_cc-pVDZ.dat b/static/data/abs/nitroaniline_CCSDT_cc-pVDZ.dat new file mode 100644 index 00000000..9c7e48f7 --- /dev/null +++ b/static/data/abs/nitroaniline_CCSDT_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : CCSDT,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.76 _ _ false diff --git a/static/data/abs/nitroaniline_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroaniline_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4ec0161f --- /dev/null +++ b/static/data/abs/nitroaniline_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.63 _ _ false diff --git a/static/data/abs/nitroaniline_CCSD_cc-pVDZ.dat b/static/data/abs/nitroaniline_CCSD_cc-pVDZ.dat new file mode 100644 index 00000000..dd5de309 --- /dev/null +++ b/static/data/abs/nitroaniline_CCSD_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : CCSD,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.96 _ _ false diff --git a/static/data/abs/nitroaniline_CCSD_cc-pVQZ.dat b/static/data/abs/nitroaniline_CCSD_cc-pVQZ.dat new file mode 100644 index 00000000..12d2c4b7 --- /dev/null +++ b/static/data/abs/nitroaniline_CCSD_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : CCSD,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.80 _ _ false diff --git a/static/data/abs/nitroaniline_CCSD_cc-pVTZ.dat b/static/data/abs/nitroaniline_CCSD_cc-pVTZ.dat new file mode 100644 index 00000000..01f21b0e --- /dev/null +++ b/static/data/abs/nitroaniline_CCSD_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : CCSD,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.80 _ _ false diff --git a/static/data/abs/nitroaniline_CIS(D)_cc-pVQZ.dat b/static/data/abs/nitroaniline_CIS(D)_cc-pVQZ.dat new file mode 100644 index 00000000..45194269 --- /dev/null +++ b/static/data/abs/nitroaniline_CIS(D)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : CIS(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.75 _ _ false diff --git a/static/data/abs/nitroaniline_CIS(D)_cc-pVTZ.dat b/static/data/abs/nitroaniline_CIS(D)_cc-pVTZ.dat new file mode 100644 index 00000000..6e5419da --- /dev/null +++ b/static/data/abs/nitroaniline_CIS(D)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : CIS(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.75 _ _ false diff --git a/static/data/abs/nitroaniline_EOM-MP2_cc-pVQZ.dat b/static/data/abs/nitroaniline_EOM-MP2_cc-pVQZ.dat new file mode 100644 index 00000000..79874c3d --- /dev/null +++ b/static/data/abs/nitroaniline_EOM-MP2_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : EOM-MP2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.15 _ _ false diff --git a/static/data/abs/nitroaniline_EOM-MP2_cc-pVTZ.dat b/static/data/abs/nitroaniline_EOM-MP2_cc-pVTZ.dat new file mode 100644 index 00000000..a83f862e --- /dev/null +++ b/static/data/abs/nitroaniline_EOM-MP2_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : EOM-MP2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.15 _ _ false diff --git a/static/data/abs/nitroaniline_RPA(D)_cc-pVQZ.dat b/static/data/abs/nitroaniline_RPA(D)_cc-pVQZ.dat new file mode 100644 index 00000000..e8ec531d --- /dev/null +++ b/static/data/abs/nitroaniline_RPA(D)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : RPA(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.36 _ _ false diff --git a/static/data/abs/nitroaniline_RPA(D)_cc-pVTZ.dat b/static/data/abs/nitroaniline_RPA(D)_cc-pVTZ.dat new file mode 100644 index 00000000..b756354b --- /dev/null +++ b/static/data/abs/nitroaniline_RPA(D)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : RPA(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.36 _ _ false diff --git a/static/data/abs/nitroaniline_SOPPA_cc-pVQZ.dat b/static/data/abs/nitroaniline_SOPPA_cc-pVQZ.dat new file mode 100644 index 00000000..eb122260 --- /dev/null +++ b/static/data/abs/nitroaniline_SOPPA_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : SOPPA,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.85 _ _ false diff --git a/static/data/abs/nitroaniline_SOPPA_cc-pVTZ.dat b/static/data/abs/nitroaniline_SOPPA_cc-pVTZ.dat new file mode 100644 index 00000000..f450ad93 --- /dev/null +++ b/static/data/abs/nitroaniline_SOPPA_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : SOPPA,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.85 _ _ false diff --git a/static/data/abs/nitroaniline_TBE_aug-cc-pVQZ.dat b/static/data/abs/nitroaniline_TBE_aug-cc-pVQZ.dat new file mode 100644 index 00000000..c609f32f --- /dev/null +++ b/static/data/abs/nitroaniline_TBE_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : TBE,aug-cc-pVQZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.39 _ _ false diff --git a/static/data/abs/nitroaniline_TBE_aug-cc-pVTZ.dat b/static/data/abs/nitroaniline_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a474ac90 --- /dev/null +++ b/static/data/abs/nitroaniline_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.40 _ _ false diff --git a/static/data/abs/nitroaniline_TBE_cc-pVQZ.dat b/static/data/abs/nitroaniline_TBE_cc-pVQZ.dat new file mode 100644 index 00000000..2ec26027 --- /dev/null +++ b/static/data/abs/nitroaniline_TBE_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : TBE,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.57 _ _ false diff --git a/static/data/abs/nitroaniline_TBE_cc-pVTZ.dat b/static/data/abs/nitroaniline_TBE_cc-pVTZ.dat new file mode 100644 index 00000000..46b8dfa0 --- /dev/null +++ b/static/data/abs/nitroaniline_TBE_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroaniline +# Comment : +# code : +# method : TBE,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.57 _ _ false diff --git a/static/data/abs/nitrobenzene_ADC(2)_cc-pVQZ.dat b/static/data/abs/nitrobenzene_ADC(2)_cc-pVQZ.dat new file mode 100644 index 00000000..236dc908 --- /dev/null +++ b/static/data/abs/nitrobenzene_ADC(2)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : ADC(2),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.55 _ _ false diff --git a/static/data/abs/nitrobenzene_ADC(2)_cc-pVTZ.dat b/static/data/abs/nitrobenzene_ADC(2)_cc-pVTZ.dat new file mode 100644 index 00000000..42a03839 --- /dev/null +++ b/static/data/abs/nitrobenzene_ADC(2)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : ADC(2),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.55 _ _ false diff --git a/static/data/abs/nitrobenzene_ADC(2.5)_cc-pVQZ.dat b/static/data/abs/nitrobenzene_ADC(2.5)_cc-pVQZ.dat new file mode 100644 index 00000000..86cf1f1a --- /dev/null +++ b/static/data/abs/nitrobenzene_ADC(2.5)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : ADC(2.5),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.43 _ _ false diff --git a/static/data/abs/nitrobenzene_ADC(2.5)_cc-pVTZ.dat b/static/data/abs/nitrobenzene_ADC(2.5)_cc-pVTZ.dat new file mode 100644 index 00000000..29f9c2c0 --- /dev/null +++ b/static/data/abs/nitrobenzene_ADC(2.5)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : ADC(2.5),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.43 _ _ false diff --git a/static/data/abs/nitrobenzene_ADC(3)_cc-pVQZ.dat b/static/data/abs/nitrobenzene_ADC(3)_cc-pVQZ.dat new file mode 100644 index 00000000..9ada3d7a --- /dev/null +++ b/static/data/abs/nitrobenzene_ADC(3)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : ADC(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.31 _ _ false diff --git a/static/data/abs/nitrobenzene_ADC(3)_cc-pVTZ.dat b/static/data/abs/nitrobenzene_ADC(3)_cc-pVTZ.dat new file mode 100644 index 00000000..1f1205c2 --- /dev/null +++ b/static/data/abs/nitrobenzene_ADC(3)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : ADC(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.31 _ _ false diff --git a/static/data/abs/nitrobenzene_BSE@HF_cc-pVQZ.dat b/static/data/abs/nitrobenzene_BSE@HF_cc-pVQZ.dat new file mode 100644 index 00000000..413a4e16 --- /dev/null +++ b/static/data/abs/nitrobenzene_BSE@HF_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : BSE@HF,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.47 _ _ false diff --git a/static/data/abs/nitrobenzene_BSE@HF_cc-pVTZ.dat b/static/data/abs/nitrobenzene_BSE@HF_cc-pVTZ.dat new file mode 100644 index 00000000..b450d74f --- /dev/null +++ b/static/data/abs/nitrobenzene_BSE@HF_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : BSE@HF,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.47 _ _ false diff --git a/static/data/abs/nitrobenzene_BSE@PBE0_cc-pVQZ.dat b/static/data/abs/nitrobenzene_BSE@PBE0_cc-pVQZ.dat new file mode 100644 index 00000000..70da800f --- /dev/null +++ b/static/data/abs/nitrobenzene_BSE@PBE0_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : BSE@PBE0,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.25 _ _ false diff --git a/static/data/abs/nitrobenzene_BSE@PBE0_cc-pVTZ.dat b/static/data/abs/nitrobenzene_BSE@PBE0_cc-pVTZ.dat new file mode 100644 index 00000000..015ccd9f --- /dev/null +++ b/static/data/abs/nitrobenzene_BSE@PBE0_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : BSE@PBE0,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.25 _ _ false diff --git a/static/data/abs/nitrobenzene_CC2_cc-pVQZ.dat b/static/data/abs/nitrobenzene_CC2_cc-pVQZ.dat new file mode 100644 index 00000000..9193b0fb --- /dev/null +++ b/static/data/abs/nitrobenzene_CC2_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : CC2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.63 _ _ false diff --git a/static/data/abs/nitrobenzene_CC2_cc-pVTZ.dat b/static/data/abs/nitrobenzene_CC2_cc-pVTZ.dat new file mode 100644 index 00000000..3c5c2be9 --- /dev/null +++ b/static/data/abs/nitrobenzene_CC2_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : CC2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.63 _ _ false diff --git a/static/data/abs/nitrobenzene_CC3_cc-pVDZ.dat b/static/data/abs/nitrobenzene_CC3_cc-pVDZ.dat new file mode 100644 index 00000000..9ea94ecf --- /dev/null +++ b/static/data/abs/nitrobenzene_CC3_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : CC3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.78 _ _ false diff --git a/static/data/abs/nitrobenzene_CC3_cc-pVQZ.dat b/static/data/abs/nitrobenzene_CC3_cc-pVQZ.dat new file mode 100644 index 00000000..79156d47 --- /dev/null +++ b/static/data/abs/nitrobenzene_CC3_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : CC3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.52 _ _ false diff --git a/static/data/abs/nitrobenzene_CC3_cc-pVTZ.dat b/static/data/abs/nitrobenzene_CC3_cc-pVTZ.dat new file mode 100644 index 00000000..ba7a4b15 --- /dev/null +++ b/static/data/abs/nitrobenzene_CC3_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : CC3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.52 _ _ false diff --git a/static/data/abs/nitrobenzene_CCSD(T)(a)*_cc-pVQZ.dat b/static/data/abs/nitrobenzene_CCSD(T)(a)*_cc-pVQZ.dat new file mode 100644 index 00000000..94160fe5 --- /dev/null +++ b/static/data/abs/nitrobenzene_CCSD(T)(a)*_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.67 _ _ false diff --git a/static/data/abs/nitrobenzene_CCSD(T)(a)*_cc-pVTZ.dat b/static/data/abs/nitrobenzene_CCSD(T)(a)*_cc-pVTZ.dat new file mode 100644 index 00000000..38a966ae --- /dev/null +++ b/static/data/abs/nitrobenzene_CCSD(T)(a)*_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.67 _ _ false diff --git a/static/data/abs/nitrobenzene_CCSDR(3)_cc-pVQZ.dat b/static/data/abs/nitrobenzene_CCSDR(3)_cc-pVQZ.dat new file mode 100644 index 00000000..708ed070 --- /dev/null +++ b/static/data/abs/nitrobenzene_CCSDR(3)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : CCSDR(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.64 _ _ false diff --git a/static/data/abs/nitrobenzene_CCSDR(3)_cc-pVTZ.dat b/static/data/abs/nitrobenzene_CCSDR(3)_cc-pVTZ.dat new file mode 100644 index 00000000..a2a30647 --- /dev/null +++ b/static/data/abs/nitrobenzene_CCSDR(3)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : CCSDR(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.64 _ _ false diff --git a/static/data/abs/nitrobenzene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitrobenzene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a2451627 --- /dev/null +++ b/static/data/abs/nitrobenzene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.43 _ _ false diff --git a/static/data/abs/nitrobenzene_CCSDT-3_cc-pVDZ.dat b/static/data/abs/nitrobenzene_CCSDT-3_cc-pVDZ.dat new file mode 100644 index 00000000..c198b5c3 --- /dev/null +++ b/static/data/abs/nitrobenzene_CCSDT-3_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : CCSDT-3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.84 _ _ false diff --git a/static/data/abs/nitrobenzene_CCSDT-3_cc-pVQZ.dat b/static/data/abs/nitrobenzene_CCSDT-3_cc-pVQZ.dat new file mode 100644 index 00000000..8554c3b8 --- /dev/null +++ b/static/data/abs/nitrobenzene_CCSDT-3_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : CCSDT-3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.59 _ _ false diff --git a/static/data/abs/nitrobenzene_CCSDT-3_cc-pVTZ.dat b/static/data/abs/nitrobenzene_CCSDT-3_cc-pVTZ.dat new file mode 100644 index 00000000..edd6a540 --- /dev/null +++ b/static/data/abs/nitrobenzene_CCSDT-3_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : CCSDT-3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.59 _ _ false diff --git a/static/data/abs/nitrobenzene_CCSDT_cc-pVDZ.dat b/static/data/abs/nitrobenzene_CCSDT_cc-pVDZ.dat new file mode 100644 index 00000000..9cc5080c --- /dev/null +++ b/static/data/abs/nitrobenzene_CCSDT_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : CCSDT,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.83 _ _ false diff --git a/static/data/abs/nitrobenzene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitrobenzene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7821fd98 --- /dev/null +++ b/static/data/abs/nitrobenzene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.62 _ _ false diff --git a/static/data/abs/nitrobenzene_CCSD_cc-pVDZ.dat b/static/data/abs/nitrobenzene_CCSD_cc-pVDZ.dat new file mode 100644 index 00000000..ebd39b74 --- /dev/null +++ b/static/data/abs/nitrobenzene_CCSD_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : CCSD,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.00 _ _ false diff --git a/static/data/abs/nitrobenzene_CCSD_cc-pVQZ.dat b/static/data/abs/nitrobenzene_CCSD_cc-pVQZ.dat new file mode 100644 index 00000000..760d09d9 --- /dev/null +++ b/static/data/abs/nitrobenzene_CCSD_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : CCSD,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.77 _ _ false diff --git a/static/data/abs/nitrobenzene_CCSD_cc-pVTZ.dat b/static/data/abs/nitrobenzene_CCSD_cc-pVTZ.dat new file mode 100644 index 00000000..da13c746 --- /dev/null +++ b/static/data/abs/nitrobenzene_CCSD_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : CCSD,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.77 _ _ false diff --git a/static/data/abs/nitrobenzene_CIS(D)_cc-pVQZ.dat b/static/data/abs/nitrobenzene_CIS(D)_cc-pVQZ.dat new file mode 100644 index 00000000..872344f4 --- /dev/null +++ b/static/data/abs/nitrobenzene_CIS(D)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : CIS(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.93 _ _ false diff --git a/static/data/abs/nitrobenzene_CIS(D)_cc-pVTZ.dat b/static/data/abs/nitrobenzene_CIS(D)_cc-pVTZ.dat new file mode 100644 index 00000000..7dac5d59 --- /dev/null +++ b/static/data/abs/nitrobenzene_CIS(D)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : CIS(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.93 _ _ false diff --git a/static/data/abs/nitrobenzene_EOM-MP2_cc-pVQZ.dat b/static/data/abs/nitrobenzene_EOM-MP2_cc-pVQZ.dat new file mode 100644 index 00000000..aac78eca --- /dev/null +++ b/static/data/abs/nitrobenzene_EOM-MP2_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : EOM-MP2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.11 _ _ false diff --git a/static/data/abs/nitrobenzene_EOM-MP2_cc-pVTZ.dat b/static/data/abs/nitrobenzene_EOM-MP2_cc-pVTZ.dat new file mode 100644 index 00000000..041a9956 --- /dev/null +++ b/static/data/abs/nitrobenzene_EOM-MP2_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : EOM-MP2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.11 _ _ false diff --git a/static/data/abs/nitrobenzene_Exp._Litt..dat b/static/data/abs/nitrobenzene_Exp._Litt..dat new file mode 100644 index 00000000..e333d4d4 --- /dev/null +++ b/static/data/abs/nitrobenzene_Exp._Litt..dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : Exp.,Litt. +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.62 _ _ false diff --git a/static/data/abs/nitrobenzene_RPA(D)_cc-pVQZ.dat b/static/data/abs/nitrobenzene_RPA(D)_cc-pVQZ.dat new file mode 100644 index 00000000..3e2740ce --- /dev/null +++ b/static/data/abs/nitrobenzene_RPA(D)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : RPA(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.57 _ _ false diff --git a/static/data/abs/nitrobenzene_RPA(D)_cc-pVTZ.dat b/static/data/abs/nitrobenzene_RPA(D)_cc-pVTZ.dat new file mode 100644 index 00000000..642aabd2 --- /dev/null +++ b/static/data/abs/nitrobenzene_RPA(D)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : RPA(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.57 _ _ false diff --git a/static/data/abs/nitrobenzene_SOPPA_cc-pVQZ.dat b/static/data/abs/nitrobenzene_SOPPA_cc-pVQZ.dat new file mode 100644 index 00000000..a104a53f --- /dev/null +++ b/static/data/abs/nitrobenzene_SOPPA_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : SOPPA,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.95 _ _ false diff --git a/static/data/abs/nitrobenzene_SOPPA_cc-pVTZ.dat b/static/data/abs/nitrobenzene_SOPPA_cc-pVTZ.dat new file mode 100644 index 00000000..a0de3380 --- /dev/null +++ b/static/data/abs/nitrobenzene_SOPPA_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : SOPPA,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.95 _ _ false diff --git a/static/data/abs/nitrobenzene_TBE_aug-cc-pVQZ.dat b/static/data/abs/nitrobenzene_TBE_aug-cc-pVQZ.dat new file mode 100644 index 00000000..726dc59f --- /dev/null +++ b/static/data/abs/nitrobenzene_TBE_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : TBE,aug-cc-pVQZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.39 _ _ false diff --git a/static/data/abs/nitrobenzene_TBE_aug-cc-pVTZ.dat b/static/data/abs/nitrobenzene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..182cf76a --- /dev/null +++ b/static/data/abs/nitrobenzene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.41 _ _ false diff --git a/static/data/abs/nitrobenzene_TBE_cc-pVQZ.dat b/static/data/abs/nitrobenzene_TBE_cc-pVQZ.dat new file mode 100644 index 00000000..0a5ab9ff --- /dev/null +++ b/static/data/abs/nitrobenzene_TBE_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : TBE,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.57 _ _ false diff --git a/static/data/abs/nitrobenzene_TBE_cc-pVTZ.dat b/static/data/abs/nitrobenzene_TBE_cc-pVTZ.dat new file mode 100644 index 00000000..6aaa5d8e --- /dev/null +++ b/static/data/abs/nitrobenzene_TBE_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrobenzene +# Comment : +# code : +# method : TBE,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.57 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_ADC(2)_cc-pVQZ.dat b/static/data/abs/nitrodimethylaniline_ADC(2)_cc-pVQZ.dat new file mode 100644 index 00000000..ba102852 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_ADC(2)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : ADC(2),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.05 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_ADC(2)_cc-pVTZ.dat b/static/data/abs/nitrodimethylaniline_ADC(2)_cc-pVTZ.dat new file mode 100644 index 00000000..cb08ed44 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_ADC(2)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : ADC(2),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.05 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_ADC(2.5)_cc-pVQZ.dat b/static/data/abs/nitrodimethylaniline_ADC(2.5)_cc-pVQZ.dat new file mode 100644 index 00000000..250c0b92 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_ADC(2.5)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : ADC(2.5),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.13 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_ADC(2.5)_cc-pVTZ.dat b/static/data/abs/nitrodimethylaniline_ADC(2.5)_cc-pVTZ.dat new file mode 100644 index 00000000..ab629520 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_ADC(2.5)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : ADC(2.5),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.13 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_ADC(3)_cc-pVQZ.dat b/static/data/abs/nitrodimethylaniline_ADC(3)_cc-pVQZ.dat new file mode 100644 index 00000000..803789c1 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_ADC(3)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : ADC(3),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.21 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_ADC(3)_cc-pVTZ.dat b/static/data/abs/nitrodimethylaniline_ADC(3)_cc-pVTZ.dat new file mode 100644 index 00000000..f3916f40 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_ADC(3)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : ADC(3),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.21 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_BSE@HF_cc-pVQZ.dat b/static/data/abs/nitrodimethylaniline_BSE@HF_cc-pVQZ.dat new file mode 100644 index 00000000..caa7ddcf --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_BSE@HF_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : BSE@HF,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.30 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_BSE@HF_cc-pVTZ.dat b/static/data/abs/nitrodimethylaniline_BSE@HF_cc-pVTZ.dat new file mode 100644 index 00000000..e8dbe248 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_BSE@HF_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : BSE@HF,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.30 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_BSE@PBE0_cc-pVQZ.dat b/static/data/abs/nitrodimethylaniline_BSE@PBE0_cc-pVQZ.dat new file mode 100644 index 00000000..ffbc83f7 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_BSE@PBE0_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : BSE@PBE0,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.28 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_BSE@PBE0_cc-pVTZ.dat b/static/data/abs/nitrodimethylaniline_BSE@PBE0_cc-pVTZ.dat new file mode 100644 index 00000000..c30ca2e5 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_BSE@PBE0_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : BSE@PBE0,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.28 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_CC2_cc-pVQZ.dat b/static/data/abs/nitrodimethylaniline_CC2_cc-pVQZ.dat new file mode 100644 index 00000000..409c9705 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_CC2_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : CC2,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.18 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_CC2_cc-pVTZ.dat b/static/data/abs/nitrodimethylaniline_CC2_cc-pVTZ.dat new file mode 100644 index 00000000..e0681987 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_CC2_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : CC2,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.18 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_CC3_cc-pVDZ.dat b/static/data/abs/nitrodimethylaniline_CC3_cc-pVDZ.dat new file mode 100644 index 00000000..8d476996 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_CC3_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : CC3,cc-pVDZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.42 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_CC3_cc-pVQZ.dat b/static/data/abs/nitrodimethylaniline_CC3_cc-pVQZ.dat new file mode 100644 index 00000000..9c357a0d --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_CC3_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : CC3,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.22 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_CC3_cc-pVTZ.dat b/static/data/abs/nitrodimethylaniline_CC3_cc-pVTZ.dat new file mode 100644 index 00000000..da1b360d --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_CC3_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : CC3,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.22 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_CCSD(T)(a)*_cc-pVQZ.dat b/static/data/abs/nitrodimethylaniline_CCSD(T)(a)*_cc-pVQZ.dat new file mode 100644 index 00000000..9698d38f --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_CCSD(T)(a)*_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.39 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_CCSD(T)(a)*_cc-pVTZ.dat b/static/data/abs/nitrodimethylaniline_CCSD(T)(a)*_cc-pVTZ.dat new file mode 100644 index 00000000..b227ba4a --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_CCSD(T)(a)*_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.39 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_CCSDR(3)_cc-pVQZ.dat b/static/data/abs/nitrodimethylaniline_CCSDR(3)_cc-pVQZ.dat new file mode 100644 index 00000000..b236f146 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_CCSDR(3)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : CCSDR(3),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.37 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_CCSDR(3)_cc-pVTZ.dat b/static/data/abs/nitrodimethylaniline_CCSDR(3)_cc-pVTZ.dat new file mode 100644 index 00000000..585897f1 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_CCSDR(3)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : CCSDR(3),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.37 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_CCSDT-3_cc-pVDZ.dat b/static/data/abs/nitrodimethylaniline_CCSDT-3_cc-pVDZ.dat new file mode 100644 index 00000000..f24713e0 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_CCSDT-3_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : CCSDT-3,cc-pVDZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.51 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_CCSDT-3_cc-pVQZ.dat b/static/data/abs/nitrodimethylaniline_CCSDT-3_cc-pVQZ.dat new file mode 100644 index 00000000..41ccf8a0 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_CCSDT-3_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : CCSDT-3,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.33 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_CCSDT-3_cc-pVTZ.dat b/static/data/abs/nitrodimethylaniline_CCSDT-3_cc-pVTZ.dat new file mode 100644 index 00000000..eaecdba6 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_CCSDT-3_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : CCSDT-3,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.33 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_CCSDT_cc-pVDZ.dat b/static/data/abs/nitrodimethylaniline_CCSDT_cc-pVDZ.dat new file mode 100644 index 00000000..9107d1ba --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_CCSDT_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : CCSDT,cc-pVDZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.48 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitrodimethylaniline_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..169a76ce --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.39 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_CCSD_cc-pVDZ.dat b/static/data/abs/nitrodimethylaniline_CCSD_cc-pVDZ.dat new file mode 100644 index 00000000..34ad388e --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_CCSD_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : CCSD,cc-pVDZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.68 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_CCSD_cc-pVQZ.dat b/static/data/abs/nitrodimethylaniline_CCSD_cc-pVQZ.dat new file mode 100644 index 00000000..6ff0c5e8 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_CCSD_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : CCSD,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.53 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_CCSD_cc-pVTZ.dat b/static/data/abs/nitrodimethylaniline_CCSD_cc-pVTZ.dat new file mode 100644 index 00000000..284bd135 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_CCSD_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : CCSD,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.53 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_CIS(D)_cc-pVQZ.dat b/static/data/abs/nitrodimethylaniline_CIS(D)_cc-pVQZ.dat new file mode 100644 index 00000000..1661bb04 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_CIS(D)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : CIS(D),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.44 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_CIS(D)_cc-pVTZ.dat b/static/data/abs/nitrodimethylaniline_CIS(D)_cc-pVTZ.dat new file mode 100644 index 00000000..af5ae9ac --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_CIS(D)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : CIS(D),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.44 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_EOM-MP2_cc-pVQZ.dat b/static/data/abs/nitrodimethylaniline_EOM-MP2_cc-pVQZ.dat new file mode 100644 index 00000000..cf156dcf --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_EOM-MP2_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : EOM-MP2,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.89 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_EOM-MP2_cc-pVTZ.dat b/static/data/abs/nitrodimethylaniline_EOM-MP2_cc-pVTZ.dat new file mode 100644 index 00000000..85f09f30 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_EOM-MP2_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : EOM-MP2,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.89 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_Exp._Litt..dat b/static/data/abs/nitrodimethylaniline_Exp._Litt..dat new file mode 100644 index 00000000..fddb4cd4 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_Exp._Litt..dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : Exp.,Litt. +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.89 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_RPA(D)_cc-pVQZ.dat b/static/data/abs/nitrodimethylaniline_RPA(D)_cc-pVQZ.dat new file mode 100644 index 00000000..dfabc009 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_RPA(D)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : RPA(D),cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.06 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_RPA(D)_cc-pVTZ.dat b/static/data/abs/nitrodimethylaniline_RPA(D)_cc-pVTZ.dat new file mode 100644 index 00000000..8d455902 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_RPA(D)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : RPA(D),cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.06 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_SOPPA_cc-pVQZ.dat b/static/data/abs/nitrodimethylaniline_SOPPA_cc-pVQZ.dat new file mode 100644 index 00000000..5790add6 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_SOPPA_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : SOPPA,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.47 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_SOPPA_cc-pVTZ.dat b/static/data/abs/nitrodimethylaniline_SOPPA_cc-pVTZ.dat new file mode 100644 index 00000000..c1f42706 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_SOPPA_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : SOPPA,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.47 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_TBE_aug-cc-pVQZ.dat b/static/data/abs/nitrodimethylaniline_TBE_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4050b267 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_TBE_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : TBE,aug-cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.13 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_TBE_aug-cc-pVTZ.dat b/static/data/abs/nitrodimethylaniline_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1d8b33a2 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.14 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_TBE_cc-pVQZ.dat b/static/data/abs/nitrodimethylaniline_TBE_cc-pVQZ.dat new file mode 100644 index 00000000..6272fd96 --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_TBE_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : TBE,cc-pVQZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.28 _ _ false diff --git a/static/data/abs/nitrodimethylaniline_TBE_cc-pVTZ.dat b/static/data/abs/nitrodimethylaniline_TBE_cc-pVTZ.dat new file mode 100644 index 00000000..4fae99ed --- /dev/null +++ b/static/data/abs/nitrodimethylaniline_TBE_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrodimethylaniline +# Comment : +# code : +# method : TBE,cc-pVTZ +# geom : CCSD(T),cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.28 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_ADC(2)_cc-pVQZ.dat b/static/data/abs/nitropyridine_n-oxide_ADC(2)_cc-pVQZ.dat new file mode 100644 index 00000000..8dceb6dc --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_ADC(2)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : ADC(2),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.62 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_ADC(2)_cc-pVTZ.dat b/static/data/abs/nitropyridine_n-oxide_ADC(2)_cc-pVTZ.dat new file mode 100644 index 00000000..ccca4c58 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_ADC(2)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : ADC(2),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.62 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_ADC(2.5)_cc-pVQZ.dat b/static/data/abs/nitropyridine_n-oxide_ADC(2.5)_cc-pVQZ.dat new file mode 100644 index 00000000..3cd07dac --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_ADC(2.5)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : ADC(2.5),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.90 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_ADC(2.5)_cc-pVTZ.dat b/static/data/abs/nitropyridine_n-oxide_ADC(2.5)_cc-pVTZ.dat new file mode 100644 index 00000000..e74dfadc --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_ADC(2.5)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : ADC(2.5),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.90 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_ADC(3)_cc-pVQZ.dat b/static/data/abs/nitropyridine_n-oxide_ADC(3)_cc-pVQZ.dat new file mode 100644 index 00000000..30e25f17 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_ADC(3)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : ADC(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.17 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_ADC(3)_cc-pVTZ.dat b/static/data/abs/nitropyridine_n-oxide_ADC(3)_cc-pVTZ.dat new file mode 100644 index 00000000..1e0f4a21 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_ADC(3)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : ADC(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.17 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_BSE@HF_cc-pVQZ.dat b/static/data/abs/nitropyridine_n-oxide_BSE@HF_cc-pVQZ.dat new file mode 100644 index 00000000..5aa5fcbd --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_BSE@HF_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : BSE@HF,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.85 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_BSE@HF_cc-pVTZ.dat b/static/data/abs/nitropyridine_n-oxide_BSE@HF_cc-pVTZ.dat new file mode 100644 index 00000000..e5520e76 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_BSE@HF_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : BSE@HF,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.85 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_BSE@PBE0_cc-pVQZ.dat b/static/data/abs/nitropyridine_n-oxide_BSE@PBE0_cc-pVQZ.dat new file mode 100644 index 00000000..1b7f1e0f --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_BSE@PBE0_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : BSE@PBE0,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.05 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_BSE@PBE0_cc-pVTZ.dat b/static/data/abs/nitropyridine_n-oxide_BSE@PBE0_cc-pVTZ.dat new file mode 100644 index 00000000..ed891b3b --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_BSE@PBE0_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : BSE@PBE0,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.05 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_CC2_cc-pVQZ.dat b/static/data/abs/nitropyridine_n-oxide_CC2_cc-pVQZ.dat new file mode 100644 index 00000000..8e6abe3d --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_CC2_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : CC2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.10 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_CC2_cc-pVTZ.dat b/static/data/abs/nitropyridine_n-oxide_CC2_cc-pVTZ.dat new file mode 100644 index 00000000..4319f117 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_CC2_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : CC2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.10 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_CC3_cc-pVDZ.dat b/static/data/abs/nitropyridine_n-oxide_CC3_cc-pVDZ.dat new file mode 100644 index 00000000..1fb33229 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_CC3_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : CC3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.28 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_CC3_cc-pVQZ.dat b/static/data/abs/nitropyridine_n-oxide_CC3_cc-pVQZ.dat new file mode 100644 index 00000000..d5848ab0 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_CC3_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : CC3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.13 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_CC3_cc-pVTZ.dat b/static/data/abs/nitropyridine_n-oxide_CC3_cc-pVTZ.dat new file mode 100644 index 00000000..7b8a7ed0 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_CC3_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : CC3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.13 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_CCSD(T)(a)*_cc-pVQZ.dat b/static/data/abs/nitropyridine_n-oxide_CCSD(T)(a)*_cc-pVQZ.dat new file mode 100644 index 00000000..a9fce449 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_CCSD(T)(a)*_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.31 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_CCSD(T)(a)*_cc-pVTZ.dat b/static/data/abs/nitropyridine_n-oxide_CCSD(T)(a)*_cc-pVTZ.dat new file mode 100644 index 00000000..0eaf3cc4 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_CCSD(T)(a)*_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.31 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_CCSDR(3)_cc-pVQZ.dat b/static/data/abs/nitropyridine_n-oxide_CCSDR(3)_cc-pVQZ.dat new file mode 100644 index 00000000..1e7c092c --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_CCSDR(3)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : CCSDR(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.28 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_CCSDR(3)_cc-pVTZ.dat b/static/data/abs/nitropyridine_n-oxide_CCSDR(3)_cc-pVTZ.dat new file mode 100644 index 00000000..5cc42ab1 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_CCSDR(3)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : CCSDR(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.28 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitropyridine_n-oxide_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1fc93215 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.10 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_CCSDT-3_cc-pVDZ.dat b/static/data/abs/nitropyridine_n-oxide_CCSDT-3_cc-pVDZ.dat new file mode 100644 index 00000000..d776e5f9 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_CCSDT-3_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : CCSDT-3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.39 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_CCSDT-3_cc-pVQZ.dat b/static/data/abs/nitropyridine_n-oxide_CCSDT-3_cc-pVQZ.dat new file mode 100644 index 00000000..f1d379cd --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_CCSDT-3_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : CCSDT-3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.24 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_CCSDT-3_cc-pVTZ.dat b/static/data/abs/nitropyridine_n-oxide_CCSDT-3_cc-pVTZ.dat new file mode 100644 index 00000000..4a148cd4 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_CCSDT-3_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : CCSDT-3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.24 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitropyridine_n-oxide_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..063fa002 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.32 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_CCSD_cc-pVDZ.dat b/static/data/abs/nitropyridine_n-oxide_CCSD_cc-pVDZ.dat new file mode 100644 index 00000000..a24cdc32 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_CCSD_cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : CCSD,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.60 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_CCSD_cc-pVQZ.dat b/static/data/abs/nitropyridine_n-oxide_CCSD_cc-pVQZ.dat new file mode 100644 index 00000000..75d6224c --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_CCSD_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : CCSD,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.46 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_CCSD_cc-pVTZ.dat b/static/data/abs/nitropyridine_n-oxide_CCSD_cc-pVTZ.dat new file mode 100644 index 00000000..8b829ccf --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_CCSD_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : CCSD,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.46 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_CIS(D)_cc-pVQZ.dat b/static/data/abs/nitropyridine_n-oxide_CIS(D)_cc-pVQZ.dat new file mode 100644 index 00000000..731a7edd --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_CIS(D)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : CIS(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.26 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_CIS(D)_cc-pVTZ.dat b/static/data/abs/nitropyridine_n-oxide_CIS(D)_cc-pVTZ.dat new file mode 100644 index 00000000..35a042f0 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_CIS(D)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : CIS(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.26 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_EOM-MP2_cc-pVQZ.dat b/static/data/abs/nitropyridine_n-oxide_EOM-MP2_cc-pVQZ.dat new file mode 100644 index 00000000..80397bae --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_EOM-MP2_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : EOM-MP2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.71 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_EOM-MP2_cc-pVTZ.dat b/static/data/abs/nitropyridine_n-oxide_EOM-MP2_cc-pVTZ.dat new file mode 100644 index 00000000..2727a9f3 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_EOM-MP2_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : EOM-MP2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.71 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_Exp._Litt..dat b/static/data/abs/nitropyridine_n-oxide_Exp._Litt..dat new file mode 100644 index 00000000..a4442e98 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_Exp._Litt..dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : Exp.,Litt. +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 3.80 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_RPA(D)_cc-pVQZ.dat b/static/data/abs/nitropyridine_n-oxide_RPA(D)_cc-pVQZ.dat new file mode 100644 index 00000000..a9405be4 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_RPA(D)_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : RPA(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.52 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_RPA(D)_cc-pVTZ.dat b/static/data/abs/nitropyridine_n-oxide_RPA(D)_cc-pVTZ.dat new file mode 100644 index 00000000..b22fa025 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_RPA(D)_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : RPA(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.52 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_SOPPA_cc-pVQZ.dat b/static/data/abs/nitropyridine_n-oxide_SOPPA_cc-pVQZ.dat new file mode 100644 index 00000000..52de809e --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_SOPPA_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : SOPPA,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 2.88 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_SOPPA_cc-pVTZ.dat b/static/data/abs/nitropyridine_n-oxide_SOPPA_cc-pVTZ.dat new file mode 100644 index 00000000..35c43529 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_SOPPA_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : SOPPA,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 2.88 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_TBE_aug-cc-pVQZ.dat b/static/data/abs/nitropyridine_n-oxide_TBE_aug-cc-pVQZ.dat new file mode 100644 index 00000000..01c2aad3 --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_TBE_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : TBE,aug-cc-pVQZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.10 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_TBE_aug-cc-pVTZ.dat b/static/data/abs/nitropyridine_n-oxide_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..91e1fb2f --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.10 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_TBE_cc-pVQZ.dat b/static/data/abs/nitropyridine_n-oxide_TBE_cc-pVQZ.dat new file mode 100644 index 00000000..b41e78ae --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_TBE_cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : TBE,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.24 _ _ false diff --git a/static/data/abs/nitropyridine_n-oxide_TBE_cc-pVTZ.dat b/static/data/abs/nitropyridine_n-oxide_TBE_cc-pVTZ.dat new file mode 100644 index 00000000..16afcabb --- /dev/null +++ b/static/data/abs/nitropyridine_n-oxide_TBE_cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitropyridine N-Oxide +# Comment : +# code : +# method : TBE,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 4.24 _ _ false diff --git a/static/data/abs/phthalazine_ADC(2)_cc-pVQZ.dat b/static/data/abs/phthalazine_ADC(2)_cc-pVQZ.dat new file mode 100644 index 00000000..c53a8983 --- /dev/null +++ b/static/data/abs/phthalazine_ADC(2)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : ADC(2),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.79 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.23 _ _ false diff --git a/static/data/abs/phthalazine_ADC(2)_cc-pVTZ.dat b/static/data/abs/phthalazine_ADC(2)_cc-pVTZ.dat new file mode 100644 index 00000000..093d13a9 --- /dev/null +++ b/static/data/abs/phthalazine_ADC(2)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : ADC(2),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.79 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.23 _ _ false diff --git a/static/data/abs/phthalazine_ADC(2.5)_cc-pVQZ.dat b/static/data/abs/phthalazine_ADC(2.5)_cc-pVQZ.dat new file mode 100644 index 00000000..91f627cb --- /dev/null +++ b/static/data/abs/phthalazine_ADC(2.5)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : ADC(2.5),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.99 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.36 _ _ false diff --git a/static/data/abs/phthalazine_ADC(2.5)_cc-pVTZ.dat b/static/data/abs/phthalazine_ADC(2.5)_cc-pVTZ.dat new file mode 100644 index 00000000..0b2c6d79 --- /dev/null +++ b/static/data/abs/phthalazine_ADC(2.5)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : ADC(2.5),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.99 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.36 _ _ false diff --git a/static/data/abs/phthalazine_ADC(3)_cc-pVQZ.dat b/static/data/abs/phthalazine_ADC(3)_cc-pVQZ.dat new file mode 100644 index 00000000..2287aa6a --- /dev/null +++ b/static/data/abs/phthalazine_ADC(3)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : ADC(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.19 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.49 _ _ false diff --git a/static/data/abs/phthalazine_ADC(3)_cc-pVTZ.dat b/static/data/abs/phthalazine_ADC(3)_cc-pVTZ.dat new file mode 100644 index 00000000..6fde370d --- /dev/null +++ b/static/data/abs/phthalazine_ADC(3)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : ADC(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.19 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.49 _ _ false diff --git a/static/data/abs/phthalazine_BSE@HF_cc-pVQZ.dat b/static/data/abs/phthalazine_BSE@HF_cc-pVQZ.dat new file mode 100644 index 00000000..1b598fa8 --- /dev/null +++ b/static/data/abs/phthalazine_BSE@HF_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : BSE@HF,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.39 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.73 _ _ false diff --git a/static/data/abs/phthalazine_BSE@HF_cc-pVTZ.dat b/static/data/abs/phthalazine_BSE@HF_cc-pVTZ.dat new file mode 100644 index 00000000..cbe0a2fd --- /dev/null +++ b/static/data/abs/phthalazine_BSE@HF_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : BSE@HF,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.39 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.73 _ _ false diff --git a/static/data/abs/phthalazine_BSE@PBE0_cc-pVQZ.dat b/static/data/abs/phthalazine_BSE@PBE0_cc-pVQZ.dat new file mode 100644 index 00000000..a24ae8b4 --- /dev/null +++ b/static/data/abs/phthalazine_BSE@PBE0_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : BSE@PBE0,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.92 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.28 _ _ false diff --git a/static/data/abs/phthalazine_BSE@PBE0_cc-pVTZ.dat b/static/data/abs/phthalazine_BSE@PBE0_cc-pVTZ.dat new file mode 100644 index 00000000..eeadcce0 --- /dev/null +++ b/static/data/abs/phthalazine_BSE@PBE0_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : BSE@PBE0,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.92 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.28 _ _ false diff --git a/static/data/abs/phthalazine_CC2_cc-pVQZ.dat b/static/data/abs/phthalazine_CC2_cc-pVQZ.dat new file mode 100644 index 00000000..2bce009f --- /dev/null +++ b/static/data/abs/phthalazine_CC2_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : CC2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.78 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.22 _ _ false diff --git a/static/data/abs/phthalazine_CC2_cc-pVTZ.dat b/static/data/abs/phthalazine_CC2_cc-pVTZ.dat new file mode 100644 index 00000000..0a174312 --- /dev/null +++ b/static/data/abs/phthalazine_CC2_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : CC2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.78 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.22 _ _ false diff --git a/static/data/abs/phthalazine_CC3_cc-pVDZ.dat b/static/data/abs/phthalazine_CC3_cc-pVDZ.dat new file mode 100644 index 00000000..9ffd7b79 --- /dev/null +++ b/static/data/abs/phthalazine_CC3_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : CC3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.92 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.38 _ _ false diff --git a/static/data/abs/phthalazine_CC3_cc-pVQZ.dat b/static/data/abs/phthalazine_CC3_cc-pVQZ.dat new file mode 100644 index 00000000..885c1fa2 --- /dev/null +++ b/static/data/abs/phthalazine_CC3_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : CC3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.89 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.32 _ _ false diff --git a/static/data/abs/phthalazine_CC3_cc-pVTZ.dat b/static/data/abs/phthalazine_CC3_cc-pVTZ.dat new file mode 100644 index 00000000..635fb7ff --- /dev/null +++ b/static/data/abs/phthalazine_CC3_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : CC3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.89 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.32 _ _ false diff --git a/static/data/abs/phthalazine_CCSD(T)(a)*_cc-pVQZ.dat b/static/data/abs/phthalazine_CCSD(T)(a)*_cc-pVQZ.dat new file mode 100644 index 00000000..94edc7b8 --- /dev/null +++ b/static/data/abs/phthalazine_CCSD(T)(a)*_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.05 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.46 _ _ false diff --git a/static/data/abs/phthalazine_CCSD(T)(a)*_cc-pVTZ.dat b/static/data/abs/phthalazine_CCSD(T)(a)*_cc-pVTZ.dat new file mode 100644 index 00000000..4d13ce35 --- /dev/null +++ b/static/data/abs/phthalazine_CCSD(T)(a)*_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.05 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.46 _ _ false diff --git a/static/data/abs/phthalazine_CCSDR(3)_cc-pVQZ.dat b/static/data/abs/phthalazine_CCSDR(3)_cc-pVQZ.dat new file mode 100644 index 00000000..4bec50a5 --- /dev/null +++ b/static/data/abs/phthalazine_CCSDR(3)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : CCSDR(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.04 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.46 _ _ false diff --git a/static/data/abs/phthalazine_CCSDR(3)_cc-pVTZ.dat b/static/data/abs/phthalazine_CCSDR(3)_cc-pVTZ.dat new file mode 100644 index 00000000..4a9025d1 --- /dev/null +++ b/static/data/abs/phthalazine_CCSDR(3)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : CCSDR(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.04 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.46 _ _ false diff --git a/static/data/abs/phthalazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/phthalazine_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..04108141 --- /dev/null +++ b/static/data/abs/phthalazine_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.01 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.40 _ _ false diff --git a/static/data/abs/phthalazine_CCSDT-3_cc-pVDZ.dat b/static/data/abs/phthalazine_CCSDT-3_cc-pVDZ.dat new file mode 100644 index 00000000..e2833983 --- /dev/null +++ b/static/data/abs/phthalazine_CCSDT-3_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : CCSDT-3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.05 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.49 _ _ false diff --git a/static/data/abs/phthalazine_CCSDT-3_cc-pVQZ.dat b/static/data/abs/phthalazine_CCSDT-3_cc-pVQZ.dat new file mode 100644 index 00000000..02ec9e9f --- /dev/null +++ b/static/data/abs/phthalazine_CCSDT-3_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : CCSDT-3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.03 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.43 _ _ false diff --git a/static/data/abs/phthalazine_CCSDT-3_cc-pVTZ.dat b/static/data/abs/phthalazine_CCSDT-3_cc-pVTZ.dat new file mode 100644 index 00000000..990b7669 --- /dev/null +++ b/static/data/abs/phthalazine_CCSDT-3_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : CCSDT-3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.03 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.43 _ _ false diff --git a/static/data/abs/phthalazine_CCSDT_cc-pVDZ.dat b/static/data/abs/phthalazine_CCSDT_cc-pVDZ.dat new file mode 100644 index 00000000..d8690961 --- /dev/null +++ b/static/data/abs/phthalazine_CCSDT_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : CCSDT,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.95 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.40 _ _ false diff --git a/static/data/abs/phthalazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/phthalazine_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a1889ca5 --- /dev/null +++ b/static/data/abs/phthalazine_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.25 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.61 _ _ false diff --git a/static/data/abs/phthalazine_CCSD_cc-pVDZ.dat b/static/data/abs/phthalazine_CCSD_cc-pVDZ.dat new file mode 100644 index 00000000..c5dd6112 --- /dev/null +++ b/static/data/abs/phthalazine_CCSD_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : CCSD,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.24 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.67 _ _ false diff --git a/static/data/abs/phthalazine_CCSD_cc-pVQZ.dat b/static/data/abs/phthalazine_CCSD_cc-pVQZ.dat new file mode 100644 index 00000000..3bdd0dcb --- /dev/null +++ b/static/data/abs/phthalazine_CCSD_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : CCSD,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.26 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.64 _ _ false diff --git a/static/data/abs/phthalazine_CCSD_cc-pVTZ.dat b/static/data/abs/phthalazine_CCSD_cc-pVTZ.dat new file mode 100644 index 00000000..fb841eeb --- /dev/null +++ b/static/data/abs/phthalazine_CCSD_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : CCSD,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.26 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.64 _ _ false diff --git a/static/data/abs/phthalazine_CIS(D)_cc-pVQZ.dat b/static/data/abs/phthalazine_CIS(D)_cc-pVQZ.dat new file mode 100644 index 00000000..1ade0672 --- /dev/null +++ b/static/data/abs/phthalazine_CIS(D)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : CIS(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.75 _ _ false diff --git a/static/data/abs/phthalazine_CIS(D)_cc-pVTZ.dat b/static/data/abs/phthalazine_CIS(D)_cc-pVTZ.dat new file mode 100644 index 00000000..45ee5110 --- /dev/null +++ b/static/data/abs/phthalazine_CIS(D)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : CIS(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.75 _ _ false diff --git a/static/data/abs/phthalazine_EOM-MP2_cc-pVQZ.dat b/static/data/abs/phthalazine_EOM-MP2_cc-pVQZ.dat new file mode 100644 index 00000000..bcc8067e --- /dev/null +++ b/static/data/abs/phthalazine_EOM-MP2_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : EOM-MP2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.47 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.93 _ _ false diff --git a/static/data/abs/phthalazine_EOM-MP2_cc-pVTZ.dat b/static/data/abs/phthalazine_EOM-MP2_cc-pVTZ.dat new file mode 100644 index 00000000..e71dd045 --- /dev/null +++ b/static/data/abs/phthalazine_EOM-MP2_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : EOM-MP2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.47 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.93 _ _ false diff --git a/static/data/abs/phthalazine_Exp._Litt..dat b/static/data/abs/phthalazine_Exp._Litt..dat new file mode 100644 index 00000000..30ef582f --- /dev/null +++ b/static/data/abs/phthalazine_Exp._Litt..dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : Exp.,Litt. +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.61 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 3.91 _ _ false diff --git a/static/data/abs/phthalazine_RPA(D)_cc-pVQZ.dat b/static/data/abs/phthalazine_RPA(D)_cc-pVQZ.dat new file mode 100644 index 00000000..aede1fa9 --- /dev/null +++ b/static/data/abs/phthalazine_RPA(D)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : RPA(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.91 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.27 _ _ false diff --git a/static/data/abs/phthalazine_RPA(D)_cc-pVTZ.dat b/static/data/abs/phthalazine_RPA(D)_cc-pVTZ.dat new file mode 100644 index 00000000..ebce11e5 --- /dev/null +++ b/static/data/abs/phthalazine_RPA(D)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : RPA(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.91 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.27 _ _ false diff --git a/static/data/abs/phthalazine_SOPPA_cc-pVQZ.dat b/static/data/abs/phthalazine_SOPPA_cc-pVQZ.dat new file mode 100644 index 00000000..576d0231 --- /dev/null +++ b/static/data/abs/phthalazine_SOPPA_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : SOPPA,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.24 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 3.61 _ _ false diff --git a/static/data/abs/phthalazine_SOPPA_cc-pVTZ.dat b/static/data/abs/phthalazine_SOPPA_cc-pVTZ.dat new file mode 100644 index 00000000..cb1ab154 --- /dev/null +++ b/static/data/abs/phthalazine_SOPPA_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : SOPPA,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.24 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 3.61 _ _ false diff --git a/static/data/abs/phthalazine_TBE_aug-cc-pVQZ.dat b/static/data/abs/phthalazine_TBE_aug-cc-pVQZ.dat new file mode 100644 index 00000000..334865e6 --- /dev/null +++ b/static/data/abs/phthalazine_TBE_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : TBE,aug-cc-pVQZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.91 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.31 _ _ false diff --git a/static/data/abs/phthalazine_TBE_aug-cc-pVTZ.dat b/static/data/abs/phthalazine_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..326b1696 --- /dev/null +++ b/static/data/abs/phthalazine_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.91 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.31 _ _ false diff --git a/static/data/abs/phthalazine_TBE_cc-pVQZ.dat b/static/data/abs/phthalazine_TBE_cc-pVQZ.dat new file mode 100644 index 00000000..cb26c9f5 --- /dev/null +++ b/static/data/abs/phthalazine_TBE_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : TBE,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.93 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.34 _ _ false diff --git a/static/data/abs/phthalazine_TBE_cc-pVTZ.dat b/static/data/abs/phthalazine_TBE_cc-pVTZ.dat new file mode 100644 index 00000000..25633b32 --- /dev/null +++ b/static/data/abs/phthalazine_TBE_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Phthalazine +# Comment : +# code : +# method : TBE,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.93 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.34 _ _ false diff --git a/static/data/abs/quinoxaline_ADC(2)_cc-pVQZ.dat b/static/data/abs/quinoxaline_ADC(2)_cc-pVQZ.dat new file mode 100644 index 00000000..ee5cc73d --- /dev/null +++ b/static/data/abs/quinoxaline_ADC(2)_cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : ADC(2),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.65 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.82 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.25 _ _ false diff --git a/static/data/abs/quinoxaline_ADC(2)_cc-pVTZ.dat b/static/data/abs/quinoxaline_ADC(2)_cc-pVTZ.dat new file mode 100644 index 00000000..e3e6f313 --- /dev/null +++ b/static/data/abs/quinoxaline_ADC(2)_cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : ADC(2),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.65 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.82 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.25 _ _ false diff --git a/static/data/abs/quinoxaline_ADC(2.5)_cc-pVQZ.dat b/static/data/abs/quinoxaline_ADC(2.5)_cc-pVQZ.dat new file mode 100644 index 00000000..4174ab2e --- /dev/null +++ b/static/data/abs/quinoxaline_ADC(2.5)_cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : ADC(2.5),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.64 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.71 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.52 _ _ false diff --git a/static/data/abs/quinoxaline_ADC(2.5)_cc-pVTZ.dat b/static/data/abs/quinoxaline_ADC(2.5)_cc-pVTZ.dat new file mode 100644 index 00000000..4f7e54fe --- /dev/null +++ b/static/data/abs/quinoxaline_ADC(2.5)_cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : ADC(2.5),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.64 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.71 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.52 _ _ false diff --git a/static/data/abs/quinoxaline_ADC(3)_cc-pVQZ.dat b/static/data/abs/quinoxaline_ADC(3)_cc-pVQZ.dat new file mode 100644 index 00000000..9ac547f3 --- /dev/null +++ b/static/data/abs/quinoxaline_ADC(3)_cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : ADC(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.64 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.59 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.79 _ _ false diff --git a/static/data/abs/quinoxaline_ADC(3)_cc-pVTZ.dat b/static/data/abs/quinoxaline_ADC(3)_cc-pVTZ.dat new file mode 100644 index 00000000..546b3fb0 --- /dev/null +++ b/static/data/abs/quinoxaline_ADC(3)_cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : ADC(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.64 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.59 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.79 _ _ false diff --git a/static/data/abs/quinoxaline_BSE@HF_cc-pVQZ.dat b/static/data/abs/quinoxaline_BSE@HF_cc-pVQZ.dat new file mode 100644 index 00000000..e3e0075b --- /dev/null +++ b/static/data/abs/quinoxaline_BSE@HF_cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : BSE@HF,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.53 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.83 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.88 _ _ false diff --git a/static/data/abs/quinoxaline_BSE@HF_cc-pVTZ.dat b/static/data/abs/quinoxaline_BSE@HF_cc-pVTZ.dat new file mode 100644 index 00000000..0357c49a --- /dev/null +++ b/static/data/abs/quinoxaline_BSE@HF_cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : BSE@HF,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.53 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.83 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.88 _ _ false diff --git a/static/data/abs/quinoxaline_BSE@PBE0_cc-pVQZ.dat b/static/data/abs/quinoxaline_BSE@PBE0_cc-pVQZ.dat new file mode 100644 index 00000000..770bad7e --- /dev/null +++ b/static/data/abs/quinoxaline_BSE@PBE0_cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : BSE@PBE0,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.28 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.70 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.42 _ _ false diff --git a/static/data/abs/quinoxaline_BSE@PBE0_cc-pVTZ.dat b/static/data/abs/quinoxaline_BSE@PBE0_cc-pVTZ.dat new file mode 100644 index 00000000..a5e9ac98 --- /dev/null +++ b/static/data/abs/quinoxaline_BSE@PBE0_cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : BSE@PBE0,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.28 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.70 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.42 _ _ false diff --git a/static/data/abs/quinoxaline_CC2_cc-pVQZ.dat b/static/data/abs/quinoxaline_CC2_cc-pVQZ.dat new file mode 100644 index 00000000..6abab67f --- /dev/null +++ b/static/data/abs/quinoxaline_CC2_cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : CC2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.66 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.83 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.17 _ _ false diff --git a/static/data/abs/quinoxaline_CC2_cc-pVTZ.dat b/static/data/abs/quinoxaline_CC2_cc-pVTZ.dat new file mode 100644 index 00000000..19fa1c02 --- /dev/null +++ b/static/data/abs/quinoxaline_CC2_cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : CC2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.66 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.83 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.17 _ _ false diff --git a/static/data/abs/quinoxaline_CC3_cc-pVDZ.dat b/static/data/abs/quinoxaline_CC3_cc-pVDZ.dat new file mode 100644 index 00000000..8789786e --- /dev/null +++ b/static/data/abs/quinoxaline_CC3_cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : CC3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.90 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.90 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.39 _ _ false diff --git a/static/data/abs/quinoxaline_CC3_cc-pVQZ.dat b/static/data/abs/quinoxaline_CC3_cc-pVQZ.dat new file mode 100644 index 00000000..ba86d9ad --- /dev/null +++ b/static/data/abs/quinoxaline_CC3_cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : CC3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.69 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.76 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.26 _ _ false diff --git a/static/data/abs/quinoxaline_CC3_cc-pVTZ.dat b/static/data/abs/quinoxaline_CC3_cc-pVTZ.dat new file mode 100644 index 00000000..3029c6eb --- /dev/null +++ b/static/data/abs/quinoxaline_CC3_cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : CC3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.69 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.76 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.26 _ _ false diff --git a/static/data/abs/quinoxaline_CCSD(T)(a)*_cc-pVQZ.dat b/static/data/abs/quinoxaline_CCSD(T)(a)*_cc-pVQZ.dat new file mode 100644 index 00000000..723a85d0 --- /dev/null +++ b/static/data/abs/quinoxaline_CCSD(T)(a)*_cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.82 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.86 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.50 _ _ false diff --git a/static/data/abs/quinoxaline_CCSD(T)(a)*_cc-pVTZ.dat b/static/data/abs/quinoxaline_CCSD(T)(a)*_cc-pVTZ.dat new file mode 100644 index 00000000..920638ea --- /dev/null +++ b/static/data/abs/quinoxaline_CCSD(T)(a)*_cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.82 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.86 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.50 _ _ false diff --git a/static/data/abs/quinoxaline_CCSDR(3)_cc-pVQZ.dat b/static/data/abs/quinoxaline_CCSDR(3)_cc-pVQZ.dat new file mode 100644 index 00000000..8c7c232a --- /dev/null +++ b/static/data/abs/quinoxaline_CCSDR(3)_cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : CCSDR(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.81 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.86 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.49 _ _ false diff --git a/static/data/abs/quinoxaline_CCSDR(3)_cc-pVTZ.dat b/static/data/abs/quinoxaline_CCSDR(3)_cc-pVTZ.dat new file mode 100644 index 00000000..d5cfac3d --- /dev/null +++ b/static/data/abs/quinoxaline_CCSDR(3)_cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : CCSDR(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.81 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.86 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.49 _ _ false diff --git a/static/data/abs/quinoxaline_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/quinoxaline_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2cc2c88a --- /dev/null +++ b/static/data/abs/quinoxaline_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.69 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.75 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.36 _ _ false diff --git a/static/data/abs/quinoxaline_CCSDT-3_cc-pVDZ.dat b/static/data/abs/quinoxaline_CCSDT-3_cc-pVDZ.dat new file mode 100644 index 00000000..3d1a27b2 --- /dev/null +++ b/static/data/abs/quinoxaline_CCSDT-3_cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : CCSDT-3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.99 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.97 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.59 _ _ false diff --git a/static/data/abs/quinoxaline_CCSDT-3_cc-pVQZ.dat b/static/data/abs/quinoxaline_CCSDT-3_cc-pVQZ.dat new file mode 100644 index 00000000..ac797ca7 --- /dev/null +++ b/static/data/abs/quinoxaline_CCSDT-3_cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : CCSDT-3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.79 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.84 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.48 _ _ false diff --git a/static/data/abs/quinoxaline_CCSDT-3_cc-pVTZ.dat b/static/data/abs/quinoxaline_CCSDT-3_cc-pVTZ.dat new file mode 100644 index 00000000..c2e7adce --- /dev/null +++ b/static/data/abs/quinoxaline_CCSDT-3_cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : CCSDT-3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.79 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.84 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.48 _ _ false diff --git a/static/data/abs/quinoxaline_CCSDT_cc-pVDZ.dat b/static/data/abs/quinoxaline_CCSDT_cc-pVDZ.dat new file mode 100644 index 00000000..8bfa68ad --- /dev/null +++ b/static/data/abs/quinoxaline_CCSDT_cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : CCSDT,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.95 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.89 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.46 _ _ false diff --git a/static/data/abs/quinoxaline_CCSD_aug-cc-pVTZ.dat b/static/data/abs/quinoxaline_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8f4f9b4e --- /dev/null +++ b/static/data/abs/quinoxaline_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.91 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.91 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.73 _ _ false diff --git a/static/data/abs/quinoxaline_CCSD_cc-pVDZ.dat b/static/data/abs/quinoxaline_CCSD_cc-pVDZ.dat new file mode 100644 index 00000000..52313c21 --- /dev/null +++ b/static/data/abs/quinoxaline_CCSD_cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : CCSD,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 5.20 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.13 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.94 _ _ false diff --git a/static/data/abs/quinoxaline_CCSD_cc-pVQZ.dat b/static/data/abs/quinoxaline_CCSD_cc-pVQZ.dat new file mode 100644 index 00000000..16e12d88 --- /dev/null +++ b/static/data/abs/quinoxaline_CCSD_cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : CCSD,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 5.00 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.01 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.87 _ _ false diff --git a/static/data/abs/quinoxaline_CCSD_cc-pVTZ.dat b/static/data/abs/quinoxaline_CCSD_cc-pVTZ.dat new file mode 100644 index 00000000..88c0874e --- /dev/null +++ b/static/data/abs/quinoxaline_CCSD_cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : CCSD,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 5.00 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.01 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.87 _ _ false diff --git a/static/data/abs/quinoxaline_CIS(D)_cc-pVQZ.dat b/static/data/abs/quinoxaline_CIS(D)_cc-pVQZ.dat new file mode 100644 index 00000000..ad197423 --- /dev/null +++ b/static/data/abs/quinoxaline_CIS(D)_cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : CIS(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 5.17 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.90 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.81 _ _ false diff --git a/static/data/abs/quinoxaline_CIS(D)_cc-pVTZ.dat b/static/data/abs/quinoxaline_CIS(D)_cc-pVTZ.dat new file mode 100644 index 00000000..4303a7bf --- /dev/null +++ b/static/data/abs/quinoxaline_CIS(D)_cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : CIS(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 5.17 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.90 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.81 _ _ false diff --git a/static/data/abs/quinoxaline_EOM-MP2_cc-pVQZ.dat b/static/data/abs/quinoxaline_EOM-MP2_cc-pVQZ.dat new file mode 100644 index 00000000..5f5ec27f --- /dev/null +++ b/static/data/abs/quinoxaline_EOM-MP2_cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : EOM-MP2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 5.32 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.36 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 7.13 _ _ false diff --git a/static/data/abs/quinoxaline_EOM-MP2_cc-pVTZ.dat b/static/data/abs/quinoxaline_EOM-MP2_cc-pVTZ.dat new file mode 100644 index 00000000..cda16ddb --- /dev/null +++ b/static/data/abs/quinoxaline_EOM-MP2_cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : EOM-MP2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 5.32 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.36 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 7.13 _ _ false diff --git a/static/data/abs/quinoxaline_Exp._Litt..dat b/static/data/abs/quinoxaline_Exp._Litt..dat new file mode 100644 index 00000000..b1b171e3 --- /dev/null +++ b/static/data/abs/quinoxaline_Exp._Litt..dat @@ -0,0 +1,12 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : Exp.,Litt. +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.34 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.36 _ _ false diff --git a/static/data/abs/quinoxaline_RPA(D)_cc-pVQZ.dat b/static/data/abs/quinoxaline_RPA(D)_cc-pVQZ.dat new file mode 100644 index 00000000..0767c542 --- /dev/null +++ b/static/data/abs/quinoxaline_RPA(D)_cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : RPA(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.92 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.43 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.45 _ _ false diff --git a/static/data/abs/quinoxaline_RPA(D)_cc-pVTZ.dat b/static/data/abs/quinoxaline_RPA(D)_cc-pVTZ.dat new file mode 100644 index 00000000..3d2891b7 --- /dev/null +++ b/static/data/abs/quinoxaline_RPA(D)_cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : RPA(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.92 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.43 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.45 _ _ false diff --git a/static/data/abs/quinoxaline_SOPPA_cc-pVQZ.dat b/static/data/abs/quinoxaline_SOPPA_cc-pVQZ.dat new file mode 100644 index 00000000..4d47062d --- /dev/null +++ b/static/data/abs/quinoxaline_SOPPA_cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : SOPPA,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.05 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.23 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 5.79 _ _ false diff --git a/static/data/abs/quinoxaline_SOPPA_cc-pVTZ.dat b/static/data/abs/quinoxaline_SOPPA_cc-pVTZ.dat new file mode 100644 index 00000000..aec7bbe1 --- /dev/null +++ b/static/data/abs/quinoxaline_SOPPA_cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : SOPPA,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.05 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.23 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 5.79 _ _ false diff --git a/static/data/abs/quinoxaline_TBE_aug-cc-pVQZ.dat b/static/data/abs/quinoxaline_TBE_aug-cc-pVQZ.dat new file mode 100644 index 00000000..8b2042a0 --- /dev/null +++ b/static/data/abs/quinoxaline_TBE_aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : TBE,aug-cc-pVQZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.63 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.65 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.22 _ _ false diff --git a/static/data/abs/quinoxaline_TBE_aug-cc-pVTZ.dat b/static/data/abs/quinoxaline_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..954a0269 --- /dev/null +++ b/static/data/abs/quinoxaline_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.64 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.66 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.21 _ _ false diff --git a/static/data/abs/quinoxaline_TBE_cc-pVQZ.dat b/static/data/abs/quinoxaline_TBE_cc-pVQZ.dat new file mode 100644 index 00000000..0993846b --- /dev/null +++ b/static/data/abs/quinoxaline_TBE_cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : TBE,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.74 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.75 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.33 _ _ false diff --git a/static/data/abs/quinoxaline_TBE_cc-pVTZ.dat b/static/data/abs/quinoxaline_TBE_cc-pVTZ.dat new file mode 100644 index 00000000..82c97268 --- /dev/null +++ b/static/data/abs/quinoxaline_TBE_cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Quinoxaline +# Comment : +# code : +# method : TBE,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{CT}) 4.74 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{CT}) 5.75 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{CT}) 6.33 _ _ false diff --git a/static/data/abs/twisted_dmabn_ADC(2)_cc-pVQZ.dat b/static/data/abs/twisted_dmabn_ADC(2)_cc-pVQZ.dat new file mode 100644 index 00000000..b78bddb1 --- /dev/null +++ b/static/data/abs/twisted_dmabn_ADC(2)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : ADC(2),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.84 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.50 _ _ false diff --git a/static/data/abs/twisted_dmabn_ADC(2)_cc-pVTZ.dat b/static/data/abs/twisted_dmabn_ADC(2)_cc-pVTZ.dat new file mode 100644 index 00000000..5e334533 --- /dev/null +++ b/static/data/abs/twisted_dmabn_ADC(2)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : ADC(2),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.84 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.50 _ _ false diff --git a/static/data/abs/twisted_dmabn_ADC(2.5)_cc-pVQZ.dat b/static/data/abs/twisted_dmabn_ADC(2.5)_cc-pVQZ.dat new file mode 100644 index 00000000..43706f40 --- /dev/null +++ b/static/data/abs/twisted_dmabn_ADC(2.5)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : ADC(2.5),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.20 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.95 _ _ false diff --git a/static/data/abs/twisted_dmabn_ADC(2.5)_cc-pVTZ.dat b/static/data/abs/twisted_dmabn_ADC(2.5)_cc-pVTZ.dat new file mode 100644 index 00000000..84d20f1f --- /dev/null +++ b/static/data/abs/twisted_dmabn_ADC(2.5)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : ADC(2.5),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.20 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.95 _ _ false diff --git a/static/data/abs/twisted_dmabn_ADC(3)_cc-pVQZ.dat b/static/data/abs/twisted_dmabn_ADC(3)_cc-pVQZ.dat new file mode 100644 index 00000000..90dc1482 --- /dev/null +++ b/static/data/abs/twisted_dmabn_ADC(3)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : ADC(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.56 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 5.40 _ _ false diff --git a/static/data/abs/twisted_dmabn_ADC(3)_cc-pVTZ.dat b/static/data/abs/twisted_dmabn_ADC(3)_cc-pVTZ.dat new file mode 100644 index 00000000..11325181 --- /dev/null +++ b/static/data/abs/twisted_dmabn_ADC(3)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : ADC(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.56 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 5.40 _ _ false diff --git a/static/data/abs/twisted_dmabn_BSE@HF_cc-pVQZ.dat b/static/data/abs/twisted_dmabn_BSE@HF_cc-pVQZ.dat new file mode 100644 index 00000000..7f360944 --- /dev/null +++ b/static/data/abs/twisted_dmabn_BSE@HF_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : BSE@HF,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.61 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 5.34 _ _ false diff --git a/static/data/abs/twisted_dmabn_BSE@HF_cc-pVTZ.dat b/static/data/abs/twisted_dmabn_BSE@HF_cc-pVTZ.dat new file mode 100644 index 00000000..24e4f79d --- /dev/null +++ b/static/data/abs/twisted_dmabn_BSE@HF_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : BSE@HF,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.61 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 5.34 _ _ false diff --git a/static/data/abs/twisted_dmabn_BSE@PBE0_cc-pVQZ.dat b/static/data/abs/twisted_dmabn_BSE@PBE0_cc-pVQZ.dat new file mode 100644 index 00000000..ae8eb9ea --- /dev/null +++ b/static/data/abs/twisted_dmabn_BSE@PBE0_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : BSE@PBE0,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.32 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 5.05 _ _ false diff --git a/static/data/abs/twisted_dmabn_BSE@PBE0_cc-pVTZ.dat b/static/data/abs/twisted_dmabn_BSE@PBE0_cc-pVTZ.dat new file mode 100644 index 00000000..d3bcd864 --- /dev/null +++ b/static/data/abs/twisted_dmabn_BSE@PBE0_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : BSE@PBE0,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.32 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 5.05 _ _ false diff --git a/static/data/abs/twisted_dmabn_CC2_cc-pVQZ.dat b/static/data/abs/twisted_dmabn_CC2_cc-pVQZ.dat new file mode 100644 index 00000000..741cd3ab --- /dev/null +++ b/static/data/abs/twisted_dmabn_CC2_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : CC2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.89 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.50 _ _ false diff --git a/static/data/abs/twisted_dmabn_CC2_cc-pVTZ.dat b/static/data/abs/twisted_dmabn_CC2_cc-pVTZ.dat new file mode 100644 index 00000000..7a067753 --- /dev/null +++ b/static/data/abs/twisted_dmabn_CC2_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : CC2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.89 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.50 _ _ false diff --git a/static/data/abs/twisted_dmabn_CC3_cc-pVDZ.dat b/static/data/abs/twisted_dmabn_CC3_cc-pVDZ.dat new file mode 100644 index 00000000..ec238c84 --- /dev/null +++ b/static/data/abs/twisted_dmabn_CC3_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : CC3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.95 _ _ false diff --git a/static/data/abs/twisted_dmabn_CC3_cc-pVQZ.dat b/static/data/abs/twisted_dmabn_CC3_cc-pVQZ.dat new file mode 100644 index 00000000..cb41c335 --- /dev/null +++ b/static/data/abs/twisted_dmabn_CC3_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : CC3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.15 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.81 _ _ false diff --git a/static/data/abs/twisted_dmabn_CC3_cc-pVTZ.dat b/static/data/abs/twisted_dmabn_CC3_cc-pVTZ.dat new file mode 100644 index 00000000..c86a9842 --- /dev/null +++ b/static/data/abs/twisted_dmabn_CC3_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : CC3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.15 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.81 _ _ false diff --git a/static/data/abs/twisted_dmabn_CCSD(T)(a)*_cc-pVQZ.dat b/static/data/abs/twisted_dmabn_CCSD(T)(a)*_cc-pVQZ.dat new file mode 100644 index 00000000..f88f0db7 --- /dev/null +++ b/static/data/abs/twisted_dmabn_CCSD(T)(a)*_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.91 _ _ false diff --git a/static/data/abs/twisted_dmabn_CCSD(T)(a)*_cc-pVTZ.dat b/static/data/abs/twisted_dmabn_CCSD(T)(a)*_cc-pVTZ.dat new file mode 100644 index 00000000..92613aa4 --- /dev/null +++ b/static/data/abs/twisted_dmabn_CCSD(T)(a)*_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.91 _ _ false diff --git a/static/data/abs/twisted_dmabn_CCSDR(3)_cc-pVQZ.dat b/static/data/abs/twisted_dmabn_CCSDR(3)_cc-pVQZ.dat new file mode 100644 index 00000000..e7c8bbff --- /dev/null +++ b/static/data/abs/twisted_dmabn_CCSDR(3)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : CCSDR(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.91 _ _ false diff --git a/static/data/abs/twisted_dmabn_CCSDR(3)_cc-pVTZ.dat b/static/data/abs/twisted_dmabn_CCSDR(3)_cc-pVTZ.dat new file mode 100644 index 00000000..7edfe72e --- /dev/null +++ b/static/data/abs/twisted_dmabn_CCSDR(3)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : CCSDR(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.91 _ _ false diff --git a/static/data/abs/twisted_dmabn_CCSDT-3_cc-pVDZ.dat b/static/data/abs/twisted_dmabn_CCSDT-3_cc-pVDZ.dat new file mode 100644 index 00000000..53de5006 --- /dev/null +++ b/static/data/abs/twisted_dmabn_CCSDT-3_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : CCSDT-3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 5.07 _ _ false diff --git a/static/data/abs/twisted_dmabn_CCSDT-3_cc-pVQZ.dat b/static/data/abs/twisted_dmabn_CCSDT-3_cc-pVQZ.dat new file mode 100644 index 00000000..7e39f7eb --- /dev/null +++ b/static/data/abs/twisted_dmabn_CCSDT-3_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : CCSDT-3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.25 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.95 _ _ false diff --git a/static/data/abs/twisted_dmabn_CCSDT-3_cc-pVTZ.dat b/static/data/abs/twisted_dmabn_CCSDT-3_cc-pVTZ.dat new file mode 100644 index 00000000..bf0d63a0 --- /dev/null +++ b/static/data/abs/twisted_dmabn_CCSDT-3_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : CCSDT-3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.25 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.95 _ _ false diff --git a/static/data/abs/twisted_dmabn_CCSDT_cc-pVDZ.dat b/static/data/abs/twisted_dmabn_CCSDT_cc-pVDZ.dat new file mode 100644 index 00000000..cb5b0f61 --- /dev/null +++ b/static/data/abs/twisted_dmabn_CCSDT_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : CCSDT,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.24 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.98 _ _ false diff --git a/static/data/abs/twisted_dmabn_CCSD_aug-cc-pVTZ.dat b/static/data/abs/twisted_dmabn_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e3b07aa8 --- /dev/null +++ b/static/data/abs/twisted_dmabn_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.35 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 5.09 _ _ false diff --git a/static/data/abs/twisted_dmabn_CCSD_cc-pVDZ.dat b/static/data/abs/twisted_dmabn_CCSD_cc-pVDZ.dat new file mode 100644 index 00000000..fb16958c --- /dev/null +++ b/static/data/abs/twisted_dmabn_CCSD_cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : CCSD,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.43 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 5.27 _ _ false diff --git a/static/data/abs/twisted_dmabn_CCSD_cc-pVQZ.dat b/static/data/abs/twisted_dmabn_CCSD_cc-pVQZ.dat new file mode 100644 index 00000000..48d7a5e7 --- /dev/null +++ b/static/data/abs/twisted_dmabn_CCSD_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : CCSD,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.41 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 5.19 _ _ false diff --git a/static/data/abs/twisted_dmabn_CCSD_cc-pVTZ.dat b/static/data/abs/twisted_dmabn_CCSD_cc-pVTZ.dat new file mode 100644 index 00000000..66b480b9 --- /dev/null +++ b/static/data/abs/twisted_dmabn_CCSD_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : CCSD,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.41 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 5.19 _ _ false diff --git a/static/data/abs/twisted_dmabn_CIS(D)_cc-pVQZ.dat b/static/data/abs/twisted_dmabn_CIS(D)_cc-pVQZ.dat new file mode 100644 index 00000000..e92e64a2 --- /dev/null +++ b/static/data/abs/twisted_dmabn_CIS(D)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : CIS(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.82 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.38 _ _ false diff --git a/static/data/abs/twisted_dmabn_CIS(D)_cc-pVTZ.dat b/static/data/abs/twisted_dmabn_CIS(D)_cc-pVTZ.dat new file mode 100644 index 00000000..64043308 --- /dev/null +++ b/static/data/abs/twisted_dmabn_CIS(D)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : CIS(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.82 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.38 _ _ false diff --git a/static/data/abs/twisted_dmabn_EOM-MP2_cc-pVQZ.dat b/static/data/abs/twisted_dmabn_EOM-MP2_cc-pVQZ.dat new file mode 100644 index 00000000..0c97e58d --- /dev/null +++ b/static/data/abs/twisted_dmabn_EOM-MP2_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : EOM-MP2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.55 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 5.33 _ _ false diff --git a/static/data/abs/twisted_dmabn_EOM-MP2_cc-pVTZ.dat b/static/data/abs/twisted_dmabn_EOM-MP2_cc-pVTZ.dat new file mode 100644 index 00000000..6c0a3535 --- /dev/null +++ b/static/data/abs/twisted_dmabn_EOM-MP2_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : EOM-MP2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.55 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 5.33 _ _ false diff --git a/static/data/abs/twisted_dmabn_RPA(D)_cc-pVQZ.dat b/static/data/abs/twisted_dmabn_RPA(D)_cc-pVQZ.dat new file mode 100644 index 00000000..5810ae5e --- /dev/null +++ b/static/data/abs/twisted_dmabn_RPA(D)_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : RPA(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.49 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.12 _ _ false diff --git a/static/data/abs/twisted_dmabn_RPA(D)_cc-pVTZ.dat b/static/data/abs/twisted_dmabn_RPA(D)_cc-pVTZ.dat new file mode 100644 index 00000000..be94a3e3 --- /dev/null +++ b/static/data/abs/twisted_dmabn_RPA(D)_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : RPA(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.49 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.12 _ _ false diff --git a/static/data/abs/twisted_dmabn_SOPPA_cc-pVQZ.dat b/static/data/abs/twisted_dmabn_SOPPA_cc-pVQZ.dat new file mode 100644 index 00000000..11c7f962 --- /dev/null +++ b/static/data/abs/twisted_dmabn_SOPPA_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : SOPPA,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.36 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.07 _ _ false diff --git a/static/data/abs/twisted_dmabn_SOPPA_cc-pVTZ.dat b/static/data/abs/twisted_dmabn_SOPPA_cc-pVTZ.dat new file mode 100644 index 00000000..d0f5edcb --- /dev/null +++ b/static/data/abs/twisted_dmabn_SOPPA_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : SOPPA,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 3.36 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.07 _ _ false diff --git a/static/data/abs/twisted_dmabn_TBE_aug-cc-pVQZ.dat b/static/data/abs/twisted_dmabn_TBE_aug-cc-pVQZ.dat new file mode 100644 index 00000000..3c19b288 --- /dev/null +++ b/static/data/abs/twisted_dmabn_TBE_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : TBE,aug-cc-pVQZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.12 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.75 _ _ false diff --git a/static/data/abs/twisted_dmabn_TBE_aug-cc-pVTZ.dat b/static/data/abs/twisted_dmabn_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..faa1e48f --- /dev/null +++ b/static/data/abs/twisted_dmabn_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.11 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.74 _ _ false diff --git a/static/data/abs/twisted_dmabn_TBE_cc-pVQZ.dat b/static/data/abs/twisted_dmabn_TBE_cc-pVQZ.dat new file mode 100644 index 00000000..bf59b89a --- /dev/null +++ b/static/data/abs/twisted_dmabn_TBE_cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : TBE,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.84 _ _ false diff --git a/static/data/abs/twisted_dmabn_TBE_cc-pVTZ.dat b/static/data/abs/twisted_dmabn_TBE_cc-pVTZ.dat new file mode 100644 index 00000000..f48b8029 --- /dev/null +++ b/static/data/abs/twisted_dmabn_TBE_cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Twisted DMABN +# Comment : +# code : +# method : TBE,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 4.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 4.84 _ _ false diff --git a/static/data/abs/twisted_pp_ADC(2)_cc-pVQZ.dat b/static/data/abs/twisted_pp_ADC(2)_cc-pVQZ.dat new file mode 100644 index 00000000..974cb7b2 --- /dev/null +++ b/static/data/abs/twisted_pp_ADC(2)_cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : ADC(2),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.67 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.82 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 5.90 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.13 _ _ false diff --git a/static/data/abs/twisted_pp_ADC(2)_cc-pVTZ.dat b/static/data/abs/twisted_pp_ADC(2)_cc-pVTZ.dat new file mode 100644 index 00000000..d21a6dee --- /dev/null +++ b/static/data/abs/twisted_pp_ADC(2)_cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : ADC(2),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.67 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.82 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 5.90 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.13 _ _ false diff --git a/static/data/abs/twisted_pp_ADC(2.5)_cc-pVQZ.dat b/static/data/abs/twisted_pp_ADC(2.5)_cc-pVQZ.dat new file mode 100644 index 00000000..bc915861 --- /dev/null +++ b/static/data/abs/twisted_pp_ADC(2.5)_cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : ADC(2.5),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.77 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.87 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.07 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.35 _ _ false diff --git a/static/data/abs/twisted_pp_ADC(2.5)_cc-pVTZ.dat b/static/data/abs/twisted_pp_ADC(2.5)_cc-pVTZ.dat new file mode 100644 index 00000000..b923c78d --- /dev/null +++ b/static/data/abs/twisted_pp_ADC(2.5)_cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : ADC(2.5),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.77 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.87 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.07 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.35 _ _ false diff --git a/static/data/abs/twisted_pp_ADC(3)_cc-pVQZ.dat b/static/data/abs/twisted_pp_ADC(3)_cc-pVQZ.dat new file mode 100644 index 00000000..c427acb6 --- /dev/null +++ b/static/data/abs/twisted_pp_ADC(3)_cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : ADC(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.93 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.24 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.57 _ _ false diff --git a/static/data/abs/twisted_pp_ADC(3)_cc-pVTZ.dat b/static/data/abs/twisted_pp_ADC(3)_cc-pVTZ.dat new file mode 100644 index 00000000..7b6846f6 --- /dev/null +++ b/static/data/abs/twisted_pp_ADC(3)_cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : ADC(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.93 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.24 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.57 _ _ false diff --git a/static/data/abs/twisted_pp_BSE@HF_cc-pVQZ.dat b/static/data/abs/twisted_pp_BSE@HF_cc-pVQZ.dat new file mode 100644 index 00000000..6ffb5cef --- /dev/null +++ b/static/data/abs/twisted_pp_BSE@HF_cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : BSE@HF,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 6.04 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.41 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.60 _ _ false diff --git a/static/data/abs/twisted_pp_BSE@HF_cc-pVTZ.dat b/static/data/abs/twisted_pp_BSE@HF_cc-pVTZ.dat new file mode 100644 index 00000000..416458a3 --- /dev/null +++ b/static/data/abs/twisted_pp_BSE@HF_cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : BSE@HF,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 6.04 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.41 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.60 _ _ false diff --git a/static/data/abs/twisted_pp_BSE@PBE0_cc-pVQZ.dat b/static/data/abs/twisted_pp_BSE@PBE0_cc-pVQZ.dat new file mode 100644 index 00000000..cc248272 --- /dev/null +++ b/static/data/abs/twisted_pp_BSE@PBE0_cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : BSE@PBE0,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.65 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.80 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.04 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.27 _ _ false diff --git a/static/data/abs/twisted_pp_BSE@PBE0_cc-pVTZ.dat b/static/data/abs/twisted_pp_BSE@PBE0_cc-pVTZ.dat new file mode 100644 index 00000000..6943e5eb --- /dev/null +++ b/static/data/abs/twisted_pp_BSE@PBE0_cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : BSE@PBE0,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.65 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.80 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.04 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.27 _ _ false diff --git a/static/data/abs/twisted_pp_CC2_cc-pVQZ.dat b/static/data/abs/twisted_pp_CC2_cc-pVQZ.dat new file mode 100644 index 00000000..7cfbe28f --- /dev/null +++ b/static/data/abs/twisted_pp_CC2_cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : CC2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.64 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 5.92 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.14 _ _ false diff --git a/static/data/abs/twisted_pp_CC2_cc-pVTZ.dat b/static/data/abs/twisted_pp_CC2_cc-pVTZ.dat new file mode 100644 index 00000000..dcedd9ae --- /dev/null +++ b/static/data/abs/twisted_pp_CC2_cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : CC2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.64 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 5.92 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.14 _ _ false diff --git a/static/data/abs/twisted_pp_CC3_cc-pVDZ.dat b/static/data/abs/twisted_pp_CC3_cc-pVDZ.dat new file mode 100644 index 00000000..4d75a182 --- /dev/null +++ b/static/data/abs/twisted_pp_CC3_cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : CC3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.79 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.97 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.11 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.42 _ _ false diff --git a/static/data/abs/twisted_pp_CC3_cc-pVQZ.dat b/static/data/abs/twisted_pp_CC3_cc-pVQZ.dat new file mode 100644 index 00000000..757a2ec3 --- /dev/null +++ b/static/data/abs/twisted_pp_CC3_cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : CC3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.67 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.76 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.01 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.24 _ _ false diff --git a/static/data/abs/twisted_pp_CC3_cc-pVTZ.dat b/static/data/abs/twisted_pp_CC3_cc-pVTZ.dat new file mode 100644 index 00000000..3ab3db07 --- /dev/null +++ b/static/data/abs/twisted_pp_CC3_cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : CC3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.67 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.76 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.01 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.24 _ _ false diff --git a/static/data/abs/twisted_pp_CCSD(T)(a)*_cc-pVQZ.dat b/static/data/abs/twisted_pp_CCSD(T)(a)*_cc-pVQZ.dat new file mode 100644 index 00000000..af05b33e --- /dev/null +++ b/static/data/abs/twisted_pp_CCSD(T)(a)*_cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.79 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.92 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.11 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.41 _ _ false diff --git a/static/data/abs/twisted_pp_CCSD(T)(a)*_cc-pVTZ.dat b/static/data/abs/twisted_pp_CCSD(T)(a)*_cc-pVTZ.dat new file mode 100644 index 00000000..09820d52 --- /dev/null +++ b/static/data/abs/twisted_pp_CCSD(T)(a)*_cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : CCSD(T)(a)*,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.79 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.92 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.11 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.41 _ _ false diff --git a/static/data/abs/twisted_pp_CCSDR(3)_cc-pVQZ.dat b/static/data/abs/twisted_pp_CCSDR(3)_cc-pVQZ.dat new file mode 100644 index 00000000..380d1292 --- /dev/null +++ b/static/data/abs/twisted_pp_CCSDR(3)_cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : CCSDR(3),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.79 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.91 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.11 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.38 _ _ false diff --git a/static/data/abs/twisted_pp_CCSDR(3)_cc-pVTZ.dat b/static/data/abs/twisted_pp_CCSDR(3)_cc-pVTZ.dat new file mode 100644 index 00000000..f4f205db --- /dev/null +++ b/static/data/abs/twisted_pp_CCSDR(3)_cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : CCSDR(3),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.79 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.91 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.11 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.38 _ _ false diff --git a/static/data/abs/twisted_pp_CCSDT-3_cc-pVDZ.dat b/static/data/abs/twisted_pp_CCSDT-3_cc-pVDZ.dat new file mode 100644 index 00000000..ce228897 --- /dev/null +++ b/static/data/abs/twisted_pp_CCSDT-3_cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : CCSDT-3,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.91 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.09 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.21 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.54 _ _ false diff --git a/static/data/abs/twisted_pp_CCSDT-3_cc-pVQZ.dat b/static/data/abs/twisted_pp_CCSDT-3_cc-pVQZ.dat new file mode 100644 index 00000000..66c557dd --- /dev/null +++ b/static/data/abs/twisted_pp_CCSDT-3_cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : CCSDT-3,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.80 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.89 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.12 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.36 _ _ false diff --git a/static/data/abs/twisted_pp_CCSDT-3_cc-pVTZ.dat b/static/data/abs/twisted_pp_CCSDT-3_cc-pVTZ.dat new file mode 100644 index 00000000..02b41cd4 --- /dev/null +++ b/static/data/abs/twisted_pp_CCSDT-3_cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : CCSDT-3,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.80 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.89 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.12 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.36 _ _ false diff --git a/static/data/abs/twisted_pp_CCSDT_cc-pVDZ.dat b/static/data/abs/twisted_pp_CCSDT_cc-pVDZ.dat new file mode 100644 index 00000000..db865cef --- /dev/null +++ b/static/data/abs/twisted_pp_CCSDT_cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : CCSDT,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.85 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.14 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.46 _ _ false diff --git a/static/data/abs/twisted_pp_CCSD_aug-cc-pVTZ.dat b/static/data/abs/twisted_pp_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8bc521c8 --- /dev/null +++ b/static/data/abs/twisted_pp_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.95 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.00 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.26 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.50 _ _ false diff --git a/static/data/abs/twisted_pp_CCSD_cc-pVDZ.dat b/static/data/abs/twisted_pp_CCSD_cc-pVDZ.dat new file mode 100644 index 00000000..5d270ea8 --- /dev/null +++ b/static/data/abs/twisted_pp_CCSD_cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : CCSD,cc-pVDZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 6.19 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.37 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.41 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.78 _ _ false diff --git a/static/data/abs/twisted_pp_CCSD_cc-pVQZ.dat b/static/data/abs/twisted_pp_CCSD_cc-pVQZ.dat new file mode 100644 index 00000000..c2f305a6 --- /dev/null +++ b/static/data/abs/twisted_pp_CCSD_cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : CCSD,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 6.10 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.18 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.35 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.61 _ _ false diff --git a/static/data/abs/twisted_pp_CCSD_cc-pVTZ.dat b/static/data/abs/twisted_pp_CCSD_cc-pVTZ.dat new file mode 100644 index 00000000..70fc2458 --- /dev/null +++ b/static/data/abs/twisted_pp_CCSD_cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : CCSD,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 6.10 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.18 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.35 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.61 _ _ false diff --git a/static/data/abs/twisted_pp_CIS(D)_cc-pVQZ.dat b/static/data/abs/twisted_pp_CIS(D)_cc-pVQZ.dat new file mode 100644 index 00000000..77f71bc4 --- /dev/null +++ b/static/data/abs/twisted_pp_CIS(D)_cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : CIS(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.55 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.09 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 5.90 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.16 _ _ false diff --git a/static/data/abs/twisted_pp_CIS(D)_cc-pVTZ.dat b/static/data/abs/twisted_pp_CIS(D)_cc-pVTZ.dat new file mode 100644 index 00000000..c68d80b9 --- /dev/null +++ b/static/data/abs/twisted_pp_CIS(D)_cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : CIS(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.55 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.09 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 5.90 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.16 _ _ false diff --git a/static/data/abs/twisted_pp_EOM-MP2_cc-pVQZ.dat b/static/data/abs/twisted_pp_EOM-MP2_cc-pVQZ.dat new file mode 100644 index 00000000..9929b011 --- /dev/null +++ b/static/data/abs/twisted_pp_EOM-MP2_cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : EOM-MP2,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 6.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.63 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.86 _ _ false diff --git a/static/data/abs/twisted_pp_EOM-MP2_cc-pVTZ.dat b/static/data/abs/twisted_pp_EOM-MP2_cc-pVTZ.dat new file mode 100644 index 00000000..dd5445d2 --- /dev/null +++ b/static/data/abs/twisted_pp_EOM-MP2_cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : EOM-MP2,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 6.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 6.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.63 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.86 _ _ false diff --git a/static/data/abs/twisted_pp_RPA(D)_cc-pVQZ.dat b/static/data/abs/twisted_pp_RPA(D)_cc-pVQZ.dat new file mode 100644 index 00000000..e38e567d --- /dev/null +++ b/static/data/abs/twisted_pp_RPA(D)_cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : RPA(D),cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.35 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.81 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 5.56 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 5.91 _ _ false diff --git a/static/data/abs/twisted_pp_RPA(D)_cc-pVTZ.dat b/static/data/abs/twisted_pp_RPA(D)_cc-pVTZ.dat new file mode 100644 index 00000000..8b52cfe3 --- /dev/null +++ b/static/data/abs/twisted_pp_RPA(D)_cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : RPA(D),cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.35 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.81 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 5.56 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 5.91 _ _ false diff --git a/static/data/abs/twisted_pp_SOPPA_cc-pVQZ.dat b/static/data/abs/twisted_pp_SOPPA_cc-pVQZ.dat new file mode 100644 index 00000000..9d7b1a47 --- /dev/null +++ b/static/data/abs/twisted_pp_SOPPA_cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : SOPPA,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.23 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 5.43 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 5.69 _ _ false diff --git a/static/data/abs/twisted_pp_SOPPA_cc-pVTZ.dat b/static/data/abs/twisted_pp_SOPPA_cc-pVTZ.dat new file mode 100644 index 00000000..581817b7 --- /dev/null +++ b/static/data/abs/twisted_pp_SOPPA_cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : SOPPA,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.23 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 5.43 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 5.69 _ _ false diff --git a/static/data/abs/twisted_pp_TBE_aug-cc-pVQZ.dat b/static/data/abs/twisted_pp_TBE_aug-cc-pVQZ.dat new file mode 100644 index 00000000..f3ad1d03 --- /dev/null +++ b/static/data/abs/twisted_pp_TBE_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : TBE,aug-cc-pVQZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.58 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.65 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 5.95 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.17 _ _ false diff --git a/static/data/abs/twisted_pp_TBE_aug-cc-pVTZ.dat b/static/data/abs/twisted_pp_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..62218962 --- /dev/null +++ b/static/data/abs/twisted_pp_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.58 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 5.95 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.16 _ _ false diff --git a/static/data/abs/twisted_pp_TBE_cc-pVQZ.dat b/static/data/abs/twisted_pp_TBE_cc-pVQZ.dat new file mode 100644 index 00000000..3e343a5c --- /dev/null +++ b/static/data/abs/twisted_pp_TBE_cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : TBE,cc-pVQZ +# geom : CC3,aug-cc-pVQZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.73 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.82 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.04 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.28 _ _ false diff --git a/static/data/abs/twisted_pp_TBE_cc-pVTZ.dat b/static/data/abs/twisted_pp_TBE_cc-pVTZ.dat new file mode 100644 index 00000000..c10f30ca --- /dev/null +++ b/static/data/abs/twisted_pp_TBE_cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Twisted PP +# Comment : +# code : +# method : TBE,cc-pVTZ +# geom : CC3,cc-pVTZ +# set : QUEST#6,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.73 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{CT}) 5.82 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{CT}) 6.04 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{CT}) 6.28 _ _ false diff --git a/static/data/index.yaml b/static/data/index.yaml index b40a2045..00994a4c 100644 --- a/static/data/index.yaml +++ b/static/data/index.yaml @@ -14,6 +14,8 @@ sets: - 10.1002/wcms.1517 QUEST#5: - 10.1002/wcms.1517 + QUEST#6: + - 10.1021/acs.jctc.1c00226 others: - 10.1063/5.0063751 reviews: diff --git a/static/data/publis/10/1021/acs/jctc/1c00226/abstract.html b/static/data/publis/10/1021/acs/jctc/1c00226/abstract.html new file mode 100644 index 00000000..04b46a9f --- /dev/null +++ b/static/data/publis/10/1021/acs/jctc/1c00226/abstract.html @@ -0,0 +1 @@ +With the aim of completing our previous efforts devoted to local and Rydberg transitions in organic compounds, we provide a series of highly accurate vertical transition energies for intramolecular charge-transfer transitions occurring in (π-conjugated) molecular compounds. To this end, we apply a composite protocol consisting of linear-response CCSDT excitation energies determined with Dunning’s double-ζ basis set corrected by CC3/CCSDT-3 energies obtained with the corresponding triple-ζ basis. Further basis set corrections (up to aug-cc-pVQZ) are obtained at the CCSD and CC2 levels. We report 30 transitions obtained in 17 compounds (aminobenzonitrile, aniline, azulene, benzonitrile, benzothiadiazole, dimethylaminobenzonitrile, dimethylaniline, dipeptide, β-dipeptide, hydrogen chloride, nitroaniline, nitrobenzene, nitrodimethylaniline, nitropyridine \ No newline at end of file diff --git a/static/data/publis/10/1021/acs/jctc/1c00226/metadata.json b/static/data/publis/10/1021/acs/jctc/1c00226/metadata.json new file mode 100644 index 00000000..92c18fd6 --- /dev/null +++ b/static/data/publis/10/1021/acs/jctc/1c00226/metadata.json @@ -0,0 +1,1357 @@ +{ + "indexed": { + "date-parts": [ + [ + 2021, + 9, + 24 + ] + ], + "date-time": "2021-09-24T10:26:16Z", + "timestamp": 1632479176466 + }, + "reference-count": 229, + "publisher": "American Chemical Society (ACS)", + "issue": "6", + "funder": [ + { + "DOI": "10.13039/501100001665", + "name": "Agence Nationale de la Recherche", + "doi-asserted-by": "publisher", + "award": [ + "BSE-forces" + ] + }, + { + "DOI": "10.13039/100010663", + "name": "H2020 European Research Council", + "doi-asserted-by": "publisher", + "award": [ + "863481" + ] + } + ], + "content-domain": { + "domain": [], + "crossmark-restriction": false + }, + "short-container-title": [ + "J. Chem. Theory Comput." + ], + "published-print": { + "date-parts": [ + [ + 2021, + 6, + 8 + ] + ] + }, + "DOI": "10.1021/acs.jctc.1c00226", + "type": "journal-article", + "created": { + "date-parts": [ + [ + 2021, + 5, + 6 + ] + ], + "date-time": "2021-05-06T19:22:54Z", + "timestamp": 1620328974000 + }, + "page": "3666-3686", + "source": "Crossref", + "is-referenced-by-count": 4, + "title": [ + "Reference Energies for Intramolecular Charge-Transfer Excitations" + ], + "prefix": "10.1021", + "volume": "17", + "author": [ + { + "ORCID": "http://orcid.org/0000-0003-0598-7425", + "authenticated-orcid": true, + "given": "Pierre-Fran\u00e7ois", + "family": "Loos", + "sequence": "first", + "affiliation": [ + { + "name": "Laboratoire de Chimie et Physique Quantiques, Universit\u00e9 de Toulouse, CNRS, UPS, F-31400 Toulouse, France" + } + ] + }, + { + "given": "Massimiliano", + "family": "Comin", + "sequence": "additional", + "affiliation": [ + { + "name": "Univ. Grenoble Alpes, CNRS, Inst NEEL, F-38042 Grenoble, France" + } + ] + }, + { + "ORCID": "http://orcid.org/0000-0002-0201-9093", + "authenticated-orcid": true, + "given": "Xavier", + "family": "Blase", + "sequence": "additional", + "affiliation": [ + { + "name": "Univ. Grenoble Alpes, CNRS, Inst NEEL, F-38042 Grenoble, France" + } + ] + }, + { + "ORCID": "http://orcid.org/0000-0002-4217-0708", + "authenticated-orcid": true, + "given": "Denis", + "family": "Jacquemin", + "sequence": "additional", + "affiliation": [ + { + "name": "Universit\u00e9 de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France" + } + ] + } + ], + "member": "316", + "published-online": { + "date-parts": [ + [ + 2021, + 5, + 6 + ] + ] + }, + "reference": [ + { + "key": "ref1/cit1", + "doi-asserted-by": "publisher", + "DOI": "10.1021/jp501534n" + }, + { + "key": "ref2/cit2", + "doi-asserted-by": "publisher", + "DOI": "10.1021/ja01123a067" + }, + { + "key": "ref3/cit3", + "doi-asserted-by": "publisher", + "DOI": "10.1021/cr0505627" + }, + { + "key": "ref4/cit4", + "doi-asserted-by": "publisher", + "DOI": "10.1088/1361-648X/aa836e" + }, + { + "key": "ref5/cit5", + "doi-asserted-by": "publisher", + "DOI": "10.1063/1.1633756" + }, + { + "key": "ref6/cit6", + "doi-asserted-by": "publisher", + "DOI": "10.1021/ja039556n" + }, + { + "key": "ref7/cit7", + "doi-asserted-by": "publisher", + "DOI": "10.1103/PhysRevLett.51.1884" + }, + { + "key": "ref8/cit8", + "doi-asserted-by": "publisher", + "DOI": "10.1103/PhysRevA.38.3098" + }, + { + "key": "ref9/cit9", + "doi-asserted-by": "publisher", + "DOI": "10.1103/PhysRevB.37.785" + }, + { + "key": "ref10/cit10", + "doi-asserted-by": "publisher", + "DOI": "10.1063/1.464913" + }, + { + "key": "ref11/cit11", + "doi-asserted-by": "publisher", + "DOI": "10.1063/1.478522" + }, + { + "key": "ref12/cit12", + "doi-asserted-by": "publisher", + "DOI": "10.1063/1.478401" + }, + { + "key": "ref13/cit13", + "unstructured": "Savin, A. 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a/static/data/structures/QUEST6/aminobenzonitrile.xyz b/static/data/structures/QUEST6/aminobenzonitrile.xyz new file mode 100644 index 00000000..6a597852 --- /dev/null +++ b/static/data/structures/QUEST6/aminobenzonitrile.xyz @@ -0,0 +1,17 @@ +15 +Aminobenzonitrile,^1A_1,CC3,cc-pVTZ +C 0.00000000 0.00000000 -1.78237803 +C 1.20562318 0.00000000 -1.06602913 +C -1.20562318 0.00000000 -1.06602913 +C 0.00000000 0.00000000 1.02612499 +C 1.20309056 0.00000000 0.31620347 +C -1.20309056 0.00000000 0.31620347 +C 0.00000000 0.00000000 2.45145106 +N 0.00000000 0.00000000 -3.14791690 +N 0.00000000 0.00000000 3.61459851 +H 2.14197992 0.00000000 -1.60135147 +H -2.14197992 0.00000000 -1.60135147 +H 2.13631189 0.00000000 0.85489503 +H -2.13631189 0.00000000 0.85489503 +H -0.85820433 0.00000000 -3.65983307 +H 0.85820433 0.00000000 -3.65983307 \ No newline at end of file diff --git a/static/data/structures/QUEST6/aniline.xyz b/static/data/structures/QUEST6/aniline.xyz new file mode 100644 index 00000000..883f7867 --- /dev/null +++ b/static/data/structures/QUEST6/aniline.xyz @@ -0,0 +1,16 @@ +14 +Aniline,^1A_1,CC3,cc-pVTZ +C 0.00000000 0.00000000 -0.94534106 +C 1.20290509 0.00000000 -0.22996578 +C -1.20290509 0.00000000 -0.22996578 +C 0.00000000 0.00000000 1.86803670 +C 1.19767435 0.00000000 1.15843731 +C -1.19767435 0.00000000 1.15843731 +N 0.00000000 0.00000000 -2.31901749 +H 2.13778346 0.00000000 1.68705664 +H -2.13778346 0.00000000 1.68705664 +H 0.00000000 0.00000000 2.94483516 +H 2.13893740 0.00000000 -0.76739673 +H -2.13893740 0.00000000 -0.76739673 +H -0.85799520 0.00000000 -2.82979780 +H 0.85799520 0.00000000 -2.82979780 \ No newline at end of file diff --git a/static/data/structures/QUEST6/azulene.xyz b/static/data/structures/QUEST6/azulene.xyz new file mode 100644 index 00000000..874fa3cf --- /dev/null +++ b/static/data/structures/QUEST6/azulene.xyz @@ -0,0 +1,20 @@ +18 +Azulene,^1A_1,CC3,cc-pVTZ +C 0.00000000 0.00000000 -2.69056265 +C 1.14725321 0.00000000 -1.88307845 +C -1.14725321 0.00000000 -1.88307845 +C 0.74381474 0.00000000 -0.54178450 +C -0.74381474 0.00000000 -0.54178450 +C 0.00000000 0.00000000 2.50243413 +C 1.26255146 0.00000000 1.91148961 +C -1.26255146 0.00000000 1.91148961 +C 1.58837012 0.00000000 0.55661141 +C -1.58837012 0.00000000 0.55661141 +H 0.00000000 0.00000000 -3.76695093 +H 2.16780635 0.00000000 -2.22401579 +H -2.16780635 0.00000000 -2.22401579 +H 0.00000000 0.00000000 3.58359701 +H 2.09826695 0.00000000 2.59551766 +H -2.09826695 0.00000000 2.59551766 +H 2.64613562 0.00000000 0.32535383 +H -2.64613562 0.00000000 0.32535383 \ No newline at end of file diff --git a/static/data/structures/QUEST6/benzonitrile.xyz b/static/data/structures/QUEST6/benzonitrile.xyz new file mode 100644 index 00000000..3b37a993 --- /dev/null +++ b/static/data/structures/QUEST6/benzonitrile.xyz @@ -0,0 +1,15 @@ +13 +Benzonitrile,^1A_1,CC3,cc-pVTZ +C 0.00000000 0.00000000 -1.97392739 +C 0.00000000 0.00000000 -0.54357340 +C 1.21054801 0.00000000 0.15130424 +C -1.21054801 0.00000000 0.15130424 +C 0.00000000 0.00000000 2.23456149 +C 1.20683919 0.00000000 1.53983404 +C -1.20683919 0.00000000 1.53983404 +N 0.00000000 0.00000000 -3.13611602 +H 2.13750797 0.00000000 -0.39729878 +H -2.13750797 0.00000000 -0.39729878 +H 2.14082120 0.00000000 2.07676673 +H -2.14082120 0.00000000 2.07676673 +H 0.00000000 0.00000000 3.31208077 \ No newline at end of file diff --git a/static/data/structures/QUEST6/benzothiadiazole.xyz b/static/data/structures/QUEST6/benzothiadiazole.xyz new file mode 100644 index 00000000..4c6272b1 --- /dev/null +++ b/static/data/structures/QUEST6/benzothiadiazole.xyz @@ -0,0 +1,15 @@ +13 +Benzothiadiazole,^1A_1,CC3,cc-pVTZ +S 0.00000000 0.00000000 2.18435019 +N 0.00000000 1.25941513 1.14722924 +N 0.00000000 -1.25941513 1.14722924 +C 0.00000000 0.71684770 -0.07985743 +C 0.00000000 -0.71684770 -0.07985743 +C 0.00000000 1.43200021 -1.30495026 +C 0.00000000 -1.43200021 -1.30495026 +C 0.00000000 0.71420165 -2.46823996 +C 0.00000000 -0.71420165 -2.46823996 +H 0.00000000 2.50857126 -1.29635924 +H 0.00000000 -2.50857126 -1.29635924 +H 0.00000000 1.23108256 -3.41404520 +H 0.00000000 -1.23108256 -3.41404520 \ No newline at end of file diff --git a/static/data/structures/QUEST6/beta-dipeptide.xyz b/static/data/structures/QUEST6/beta-dipeptide.xyz new file mode 100644 index 00000000..ee178b0c --- /dev/null +++ b/static/data/structures/QUEST6/beta-dipeptide.xyz @@ -0,0 +1,24 @@ +22 +$\beta$-Dipeptide,^1A^\prime,MP2,6-31G* +C 3.48684409 -2.41742048 0.00000000 +C 2.73776371 -1.10041570 0.00000000 +C 0.55407885 0.01027835 0.00000000 +C -0.91451896 -0.37982467 0.00000000 +C -1.81529643 0.84740236 0.00000000 +C -4.16240409 1.60518512 0.00000000 +O 3.31965760 -0.01320772 0.00000000 +O -1.36497216 1.99521869 0.00000000 +N -3.15154107 0.56540810 0.00000000 +N 1.37669812 -1.18952174 0.00000000 +H 2.83300188 -3.29317619 0.00000000 +H 4.13106018 -2.45274007 0.88118026 +H 4.13106018 -2.45274007 -0.88118026 +H 0.93330705 -2.09721773 0.00000000 +H 0.78685017 0.62262593 0.87531399 +H 0.78685017 0.62262593 -0.87531399 +H -1.14491803 -0.99175486 0.88222359 +H -1.14491803 -0.99175486 -0.88222359 +H -3.44412342 -0.40229099 0.00000000 +H -3.63738051 2.55955522 0.00000000 +H -4.79295414 1.54138251 0.89125927 +H -4.79295414 1.54138251 -0.89125927 \ No newline at end of file diff --git a/static/data/structures/QUEST6/dimethylaminobenzonitrile.xyz b/static/data/structures/QUEST6/dimethylaminobenzonitrile.xyz new file mode 100644 index 00000000..23aac581 --- /dev/null +++ b/static/data/structures/QUEST6/dimethylaminobenzonitrile.xyz @@ -0,0 +1,23 @@ +21 +Dimethylaminobenzonitrile,^1A_1,CCSD(T),cc-pVTZ +C 0.00000000 0.00000000 -1.03762759 +C 1.20594890 0.00000000 -0.30848248 +C -1.20594890 0.00000000 -0.30848248 +C 0.00000000 0.00000000 1.78562909 +C 1.19970319 0.00000000 1.07319129 +C -1.19970319 0.00000000 1.07319129 +C 0.00000000 0.00000000 3.21104090 +C 1.25142566 0.00000000 -3.12313457 +C -1.25142566 0.00000000 -3.12313457 +N 0.00000000 0.00000000 -2.40105295 +N 0.00000000 0.00000000 4.37303050 +H 2.15094350 0.00000000 -0.82077279 +H -2.15094350 0.00000000 -0.82077279 +H 2.13453785 0.00000000 1.60922778 +H -2.13453785 0.00000000 1.60922778 +H 1.04161449 0.00000000 -4.18734140 +H -1.04161449 0.00000000 -4.18734140 +H 1.84974516 -0.88431708 -2.89461761 +H 1.84974516 0.88431708 -2.89461761 +H -1.84974516 0.88431708 -2.89461761 +H -1.84974516 -0.88431708 -2.89461761 \ No newline at end of file diff --git a/static/data/structures/QUEST6/dimethylaniline.xyz b/static/data/structures/QUEST6/dimethylaniline.xyz new file mode 100644 index 00000000..5e48d80c --- /dev/null +++ b/static/data/structures/QUEST6/dimethylaniline.xyz @@ -0,0 +1,22 @@ +20 +Dimethylaniline,^1A_1,CCSD(T),cc-pVTZ +C 0.00000000 0.00000000 4.89686867 +C 2.25704297 0.00000000 3.55138467 +C -2.25704297 0.00000000 3.55138467 +C 2.27412639 0.00000000 0.92841898 +C -2.27412639 0.00000000 0.92841898 +C 0.00000000 0.00000000 -0.44595239 +C 2.36139267 0.00000000 -4.39675011 +C -2.36139267 0.00000000 -4.39675011 +N 0.00000000 0.00000000 -3.03916783 +H 4.05922248 0.00000000 -0.04344476 +H -4.05922248 0.00000000 -0.04344476 +H 4.03670718 0.00000000 4.54551891 +H -4.03670718 0.00000000 4.54551891 +H 0.00000000 0.00000000 6.93154996 +H 1.97020408 0.00000000 -6.40997108 +H -1.97020408 0.00000000 -6.40997108 +H 3.49800498 -1.66955347 -3.96565000 +H 3.49800498 1.66955347 -3.96565000 +H -3.49800498 1.66955347 -3.96565000 +H -3.49800498 -1.66955347 -3.96565000 \ No newline at end of file diff --git a/static/data/structures/QUEST6/dipeptide.xyz b/static/data/structures/QUEST6/dipeptide.xyz new file mode 100644 index 00000000..ba29ad43 --- /dev/null +++ b/static/data/structures/QUEST6/dipeptide.xyz @@ -0,0 +1,21 @@ +19 +Dipeptide,^1A^\prime,MP2,6-31G* +C 2.11748020 -0.93830732 0.00000000 +C 2.53494648 -2.39340024 0.00000000 +C 0.24336346 0.61144454 0.00000000 +C -1.27658439 0.52128604 0.00000000 +C -3.37950625 1.75670168 0.00000000 +O 2.92167150 -0.00000119 0.00000000 +O -1.87333327 -0.56198592 0.00000000 +N 0.77380477 -0.72462802 0.00000000 +N -1.92766488 1.70970815 0.00000000 +H 0.08848387 -1.47285594 0.00000000 +H 2.14911484 -2.90762062 0.88500898 +H 2.14911484 -2.90762062 -0.88500898 +H 3.62332219 -2.44082160 0.00000000 +H 0.59001204 1.17003784 0.87946621 +H 0.59001204 1.17003784 -0.87946621 +H -1.39757474 2.57026151 0.00000000 +H -3.77978350 1.25800341 0.88555230 +H -3.77978350 1.25800341 -0.88555230 +H -3.69262109 2.80082247 0.00000000 \ No newline at end of file diff --git a/static/data/structures/QUEST6/hydrogen_chloride.xyz b/static/data/structures/QUEST6/hydrogen_chloride.xyz new file mode 100644 index 00000000..c410c650 --- /dev/null +++ b/static/data/structures/QUEST6/hydrogen_chloride.xyz @@ -0,0 +1,4 @@ +2 +Hydrogen chloride,^1\Sigma^+,CC3,aug-cc-pVTZ +Cl 0.00000000 0.00000000 -0.01317536 +H 0.00000000 0.00000000 1.26199843 \ No newline at end of file diff --git a/static/data/structures/QUEST6/n-phenylpyrrole.xyz b/static/data/structures/QUEST6/n-phenylpyrrole.xyz new file mode 100644 index 00000000..21599ac8 --- /dev/null +++ b/static/data/structures/QUEST6/n-phenylpyrrole.xyz @@ -0,0 +1,22 @@ +20 +N-Phenylpyrrole,^1A_1,CCSD(T),cc-pVTZ +C 0.00000000 0.00000000 0.41546684 +C 1.20097522 0.00000000 1.12457214 +C -1.20097522 0.00000000 1.12457214 +C 0.00000000 0.00000000 3.22006998 +C 1.19693826 0.00000000 2.51334200 +C -1.19693826 0.00000000 2.51334200 +C 1.11756636 0.00000000 -1.80249433 +C -1.11756636 0.00000000 -1.80249433 +C 0.71152105 0.00000000 -3.11029118 +C -0.71152105 0.00000000 -3.11029118 +N 0.00000000 0.00000000 -0.99271586 +H 2.14067932 0.00000000 0.60243865 +H -2.14067932 0.00000000 0.60243865 +H 2.13744596 0.00000000 3.03989269 +H -2.13744596 0.00000000 3.03989269 +H 0.00000000 0.00000000 4.29695393 +H 2.10609279 0.00000000 -1.39370966 +H -2.10609279 0.00000000 -1.39370966 +H 1.35995055 0.00000000 -3.96470975 +H -1.35995055 0.00000000 -3.96470975 \ No newline at end of file diff --git a/static/data/structures/QUEST6/nitroaniline.xyz b/static/data/structures/QUEST6/nitroaniline.xyz new file mode 100644 index 00000000..6f5a220b --- /dev/null +++ b/static/data/structures/QUEST6/nitroaniline.xyz @@ -0,0 +1,18 @@ +16 +Nitroaniline,^1A_1,CC3,cc-pVTZ +C 0.00000000 0.00000000 -2.14801358 +C 1.20688574 0.00000000 -1.43307045 +C -1.20688574 0.00000000 -1.43307045 +C 0.00000000 0.00000000 0.63048331 +C 1.20815565 0.00000000 -0.05123411 +C -1.20815565 0.00000000 -0.05123411 +N 0.00000000 0.00000000 2.08523739 +N 0.00000000 0.00000000 -3.51236894 +O 1.08453908 0.00000000 2.65335167 +O -1.08453908 0.00000000 2.65335167 +H 2.14210473 0.00000000 -1.96957121 +H -2.14210473 0.00000000 -1.96957121 +H 2.12746468 0.00000000 0.50566732 +H -2.12746468 0.00000000 0.50566732 +H -0.85796734 0.00000000 -4.02433332 +H 0.85796734 0.00000000 -4.02433332 \ No newline at end of file diff --git a/static/data/structures/QUEST6/nitrobenzene.xyz b/static/data/structures/QUEST6/nitrobenzene.xyz new file mode 100644 index 00000000..46b92eb4 --- /dev/null +++ b/static/data/structures/QUEST6/nitrobenzene.xyz @@ -0,0 +1,16 @@ +14 +Nitrobenzene,^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -0.17843736 +C 1.21534572 0.00000000 0.48757402 +C -1.21534572 0.00000000 0.48757402 +C 0.00000000 0.00000000 2.57088310 +C 1.20783156 0.00000000 1.87729263 +C -1.20783156 0.00000000 1.87729263 +N 0.00000000 0.00000000 -1.64801213 +O -1.08733304 0.00000000 -2.21246453 +O 1.08733304 0.00000000 -2.21246453 +H 2.12913052 0.00000000 -0.07815867 +H -2.12913052 0.00000000 -0.07815867 +H 2.14118233 0.00000000 2.41510435 +H -2.14118233 0.00000000 2.41510435 +H 0.00000000 0.00000000 3.64843586 \ No newline at end of file diff --git a/static/data/structures/QUEST6/nitrodimethylaniline.xyz b/static/data/structures/QUEST6/nitrodimethylaniline.xyz new file mode 100644 index 00000000..4ac6976a --- /dev/null +++ b/static/data/structures/QUEST6/nitrodimethylaniline.xyz @@ -0,0 +1,24 @@ +22 +Nitrodimethylaniline,^1A_1,CCSD(T),cc-pVTZ +C 0.00000000 0.00000000 -1.43350797 +C 1.20804219 0.00000000 -0.70539471 +C -1.20804219 0.00000000 -0.70539471 +C 0.00000000 0.00000000 1.36107752 +C 1.20557908 0.00000000 0.67628100 +C -1.20557908 0.00000000 0.67628100 +C 1.25152635 0.00000000 -3.51873760 +C -1.25152635 0.00000000 -3.51873760 +N 0.00000000 0.00000000 -2.79572246 +N 0.00000000 0.00000000 2.81443952 +O 1.08458905 0.00000000 3.38335219 +O -1.08458905 0.00000000 3.38335219 +H 2.15207548 0.00000000 -1.21907713 +H -2.15207548 0.00000000 -1.21907713 +H 2.12679902 0.00000000 1.23060782 +H -2.12679902 0.00000000 1.23060782 +H 1.04101752 0.00000000 -4.58274442 +H -1.04101752 0.00000000 -4.58274442 +H 1.84946540 -0.88435072 -3.29010255 +H 1.84946540 0.88435072 -3.29010255 +H -1.84946540 0.88435072 -3.29010255 +H -1.84946540 -0.88435072 -3.29010255 \ No newline at end of file diff --git a/static/data/structures/QUEST6/nitropyridine_n-oxide.xyz b/static/data/structures/QUEST6/nitropyridine_n-oxide.xyz new file mode 100644 index 00000000..169e1bc4 --- /dev/null +++ b/static/data/structures/QUEST6/nitropyridine_n-oxide.xyz @@ -0,0 +1,16 @@ +14 +Nitropyridine N-Oxide,^1A_1,CCSD(T),cc-pVTZ +C 0.00000000 0.00000000 -0.64421083 +C 1.20030756 0.00000000 0.04782708 +C -1.20030756 0.00000000 0.04782708 +C 1.18000314 0.00000000 1.42139690 +C -1.18000314 0.00000000 1.42139690 +N 0.00000000 0.00000000 -2.09927042 +N 0.00000000 0.00000000 2.11989049 +O 0.00000000 0.00000000 3.38124092 +O -1.08692023 0.00000000 -2.65878999 +O 1.08692023 0.00000000 -2.65878999 +H 2.13518725 0.00000000 -0.48122988 +H -2.13518725 0.00000000 -0.48122988 +H 2.05466020 0.00000000 2.04498743 +H -2.05466020 0.00000000 2.04498743 \ No newline at end of file diff --git a/static/data/structures/QUEST6/phthalazine.xyz b/static/data/structures/QUEST6/phthalazine.xyz new file mode 100644 index 00000000..437df6ce --- /dev/null +++ b/static/data/structures/QUEST6/phthalazine.xyz @@ -0,0 +1,18 @@ +16 +Phthalazine,^1A_1,CC3,cc-pVTZ +C 0.00000000 0.70094519 -0.03774450 +C 0.00000000 -0.70094519 -0.03774450 +C 0.00000000 1.40489400 -1.25781726 +C 0.00000000 -1.40489400 -1.25781726 +C 0.00000000 0.70650722 -2.44237044 +C 0.00000000 -0.70650722 -2.44237044 +C 0.00000000 1.32191744 1.23728687 +C 0.00000000 -1.32191744 1.23728687 +N 0.00000000 0.68568306 2.38220076 +N 0.00000000 -0.68568306 2.38220076 +H 0.00000000 2.48400773 -1.25016518 +H 0.00000000 -2.48400773 -1.25016518 +H 0.00000000 1.23583294 -3.38115273 +H 0.00000000 -1.23583294 -3.38115273 +H 0.00000000 2.40174044 1.30694165 +H 0.00000000 -2.40174044 1.30694165 \ No newline at end of file diff --git a/static/data/structures/QUEST6/quinoxaline.xyz b/static/data/structures/QUEST6/quinoxaline.xyz new file mode 100644 index 00000000..fbf9a04d --- /dev/null +++ b/static/data/structures/QUEST6/quinoxaline.xyz @@ -0,0 +1,18 @@ +16 +Quinoxaline,^1A_1,CC3,cc-pVTZ +C 0.00000000 0.70821660 0.02446929 +C 0.00000000 -0.70821660 0.02446929 +C 0.00000000 1.40400848 -1.20521415 +C 0.00000000 -1.40400848 -1.20521415 +C 0.00000000 0.70760487 -2.38697805 +C 0.00000000 -0.70760487 -2.38697805 +C 0.00000000 0.70876240 2.29011437 +C 0.00000000 -0.70876240 2.29011437 +N 0.00000000 1.42036382 1.18651665 +N 0.00000000 -1.42036382 1.18651665 +H 0.00000000 2.48139632 -1.17651215 +H 0.00000000 -2.48139632 -1.17651215 +H 0.00000000 1.23813120 -3.32517722 +H 0.00000000 -1.23813120 -3.32517722 +H 0.00000000 1.24552354 3.22807736 +H 0.00000000 -1.24552354 3.22807736 \ No newline at end of file diff --git a/static/data/structures/QUEST6/twisted_dmabn.xyz b/static/data/structures/QUEST6/twisted_dmabn.xyz new file mode 100644 index 00000000..5417310e --- /dev/null +++ b/static/data/structures/QUEST6/twisted_dmabn.xyz @@ -0,0 +1,23 @@ +21 +Twisted DMABN,^1A_1,CC3,cc-pVTZ +C 0.00000000 0.00000000 -1.01934887 +C 1.20242386 0.00000000 -0.30860536 +C -1.20242386 0.00000000 -0.30860536 +C 0.00000000 0.00000000 1.77571050 +C 1.20827167 0.00000000 1.07821424 +C -1.20827167 0.00000000 1.07821424 +C 0.00000000 0.00000000 3.20575088 +C 0.00000000 1.26574810 -3.11297688 +C 0.00000000 -1.26574810 -3.11297688 +N 0.00000000 0.00000000 -2.42593161 +N 0.00000000 0.00000000 4.36683775 +H 2.13140864 0.00000000 -0.85554472 +H -2.13140864 0.00000000 -0.85554472 +H 2.13684006 0.00000000 1.62436878 +H -2.13684006 0.00000000 1.62436878 +H 0.00000000 1.08617907 -4.18527979 +H 0.00000000 -1.08617907 -4.18527979 +H 0.88297409 1.86756840 -2.87668759 +H -0.88297409 1.86756840 -2.87668759 +H -0.88297409 -1.86756840 -2.87668759 +H 0.88297409 -1.86756840 -2.87668759 \ No newline at end of file diff --git a/static/data/structures/QUEST6/twisted_pp.xyz b/static/data/structures/QUEST6/twisted_pp.xyz new file mode 100644 index 00000000..a38153ed --- /dev/null +++ b/static/data/structures/QUEST6/twisted_pp.xyz @@ -0,0 +1,22 @@ +20 +Twisted PP,^1A_1,CCSD(T),cc-pVTZ +C 0.00000000 0.00000000 0.42520295 +C 1.20691269 0.00000000 1.11559386 +C -1.20691269 0.00000000 1.11559386 +C 0.00000000 0.00000000 3.20200384 +C 1.20510563 0.00000000 2.50609515 +C -1.20510563 0.00000000 2.50609515 +C 0.00000000 1.11918911 -1.78961365 +C 0.00000000 -1.11918911 -1.78961365 +C 0.00000000 0.71050199 -3.10225163 +C 0.00000000 -0.71050199 -3.10225163 +N 0.00000000 0.00000000 -0.99387318 +H 2.13024571 0.00000000 0.55987826 +H -2.13024571 0.00000000 0.55987826 +H 2.13954933 0.00000000 3.04289276 +H -2.13954933 0.00000000 3.04289276 +H 0.00000000 0.00000000 4.27947025 +H 0.00000000 2.09711395 -1.34938059 +H 0.00000000 -2.09711395 -1.34938059 +H 0.00000000 1.35598096 -3.95900813 +H 0.00000000 -1.35598096 -3.95900813 \ No newline at end of file diff --git a/tools/lib/formats/default/CTHandlers.py b/tools/lib/formats/default/CTHandlers.py new file mode 100644 index 00000000..d0dd09ba --- /dev/null +++ b/tools/lib/formats/default/CTHandlers.py @@ -0,0 +1,51 @@ +from abc import ABCMeta +from os import stat +from TexSoup import TexSoup +from ..formatHandlerBase import formatHandlerBase +from ..formatName import formatName +from ...data import AbsDataFile, dataFileBase,DataType,method,excitationValue,getSubtablesRange,state +from ...utils import getValFromCell +from ...LaTeX import newCommand +import numpy as np + +class CTFormatHandlerBase(formatHandlerBase, metaclass=ABCMeta): + def __init__(self, TexOps,usedefaultBasis, commands=None): + super().__init__(TexOps, commands=commands) + self.__usedefaultBasis=usedefaultBasis + def __ParseState(self,stateSoup): + contents=list(stateSoup) + num=int(str(contents[0]).strip()) + symmnode=contents[1] + if symmnode.expr.name=="$": + newCommand.runAll(symmnode,self.Commands) + return state(num,1,symmnode.string) + def _readFromTableCore(self,table): + datalist=list() + subtablesRange=getSubtablesRange(table,firstindex=1 if self.__usedefaultBasis else 2) + for myrange in subtablesRange: + for col in range(2,np.size(table,1)): + col=table[:,col] + mymolecule=str(table[myrange[0],0]) + initialState=self.TexOps.initialStates[mymolecule] + mymethod=method(str(col[0]),self.TexOps.defaultBasis) if self.__usedefaultBasis else method(str(col[1]),str(col[0])) + data=AbsDataFile() + data.molecule=mymolecule + data.method=mymethod + for index,cell in enumerate(col[myrange]): + if str(cell)!="": + val,unsafe=getValFromCell(cell) + state=self.__ParseState(table[myrange[0]+index,1]) + data.excitations.append(excitationValue(initialState,state,val,type=r"\mathrm{CT}")) + if len(data.excitations)>0: + datalist.append(data) + return datalist + +@formatName("CT1") +class CT1Handler(CTFormatHandlerBase): + def __init__(self, TexOps, commands=None): + super().__init__(TexOps, False, commands=commands) + +@formatName("CT2") +class CT2Handler(CTFormatHandlerBase): + def __init__(self, TexOps, commands=None): + super().__init__(TexOps, True, commands=commands) \ No newline at end of file diff --git a/tools/lib/formats/default/__init__.py b/tools/lib/formats/default/__init__.py index c6d89bdf..f6b0a8fa 100644 --- a/tools/lib/formats/default/__init__.py +++ b/tools/lib/formats/default/__init__.py @@ -4,4 +4,5 @@ from .doubleColumnHandler import doubleColumnHandler from .TBEHandler import TBEHandler from .doubleTBEHandler import doubleTBEHandler from .exoticColumnHandler import exoticColumnHandler -from .fromXLSToLaTeXHandler import fromXLSToLaTeXHandler \ No newline at end of file +from .fromXLSToLaTeXHandler import fromXLSToLaTeXHandler +from .CTHandlers import CT1Handler, CT2Handler \ No newline at end of file