diff --git a/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat index 816edd40..01c9fd8d 100644 --- a/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat index 68a24233..6a85b893 100644 --- a/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat index caad6989..eab45f31 100644 --- a/static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat index 15746419..4779bfc5 100644 --- a/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat index 2f6dd313..24f22956 100644 --- a/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat index a584a3e0..e8ac8951 100644 --- a/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat index b6513b28..4250c035 100644 --- a/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat index ef4569d6..05ed4eb0 100644 --- a/static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat index b0e58c68..5a035f71 100644 --- a/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat index fb590392..b9691939 100644 --- a/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat index 4e5329ce..9c75337f 100644 --- a/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat index 6418da8e..8b779f3e 100644 --- a/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat index 515ab176..26907414 100644 --- a/static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat index cd339beb..13a3ac4b 100644 --- a/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat index 17ce3357..cb660337 100644 --- a/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat index 41811855..d167732b 100644 --- a/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat index e747ee32..c8407f0f 100644 --- a/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat index a8aa5202..b51060e1 100644 --- a/static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat index 6e93c30f..c68217c9 100644 --- a/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat index 1ed0da17..46b40b89 100644 --- a/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat index 12acfc43..fa1ae900 100644 --- a/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat index 1d482f3b..28390494 100644 --- a/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat index 8fe8a36e..9ca89640 100644 --- a/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat index 54a95fb1..81520796 100644 --- a/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat b/static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat index c7f7c840..b1054256 100644 --- a/static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat index 0239deb4..8c1a6376 100644 --- a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat index d2cd52f1..dcf193ff 100644 --- a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat index 11dde89d..816cff3e 100644 --- a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat index 3154223e..ed61a6df 100644 --- a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat index 1164fd8b..c795c1b4 100644 --- a/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat index 32d87d56..ef3cb27c 100644 --- a/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat b/static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat index 94b5fde4..aa380e97 100644 --- a/static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat +++ b/static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat index 92d8f791..e16222c1 100644 --- a/static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat index 28b20a15..9b7ee67e 100644 --- a/static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat index f802a649..dd49d6be 100644 --- a/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat index ee388981..1043bcff 100644 --- a/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat b/static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat index ec5c7e96..86a76c5d 100644 --- a/static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat +++ b/static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat index 76c94748..9300bbec 100644 --- a/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat index 68f2e85b..09286b40 100644 --- a/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat index 0b001fef..ef7f256e 100644 --- a/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat index c82be972..cac63573 100644 --- a/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat index 033e4aa5..4ce0b17a 100644 --- a/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat b/static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat index 4c7298dc..fffe98d3 100644 --- a/static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat index 306ff797..82761683 100644 --- a/static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat index bbe6e1a0..2124cab8 100644 --- a/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index d48bcf46..daf60b39 100644 --- a/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index a295543c..5d3d4cf1 100644 --- a/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 6075a258..a1221b85 100644 --- a/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat index 351ca24b..48f37326 100644 --- a/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_TBE(FC)_aug-cc-pVTZ.dat index 1000933d..502e3bf9 100644 --- a/static/data/abs/carbonylfluoride_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_TBE_CBS.dat b/static/data/abs/carbonylfluoride_TBE_CBS.dat index 13bc1326..c53a6c39 100644 --- a/static/data/abs/carbonylfluoride_TBE_CBS.dat +++ b/static/data/abs/carbonylfluoride_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat index 5bda4c39..4a334891 100644 --- a/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat index f53fea2e..da8f033a 100644 --- a/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat index 2cc02457..f455ad9b 100644 --- a/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat index 14adcc5f..4d3c91ae 100644 --- a/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat b/static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat index 805e239d..15af191f 100644 --- a/static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat index 7bbd31b5..20c0ea21 100644 --- a/static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat index 8b71a593..c347f530 100644 --- a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat index 7497ec09..dcd071df 100644 --- a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat index 84fc67bf..7ed7f367 100644 --- a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat index 58dc4c64..93340ec6 100644 --- a/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat index 8f504254..df149a1f 100644 --- a/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat index d7c122ee..4a52b0d4 100644 --- a/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(SC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC3_6-31+G(d).dat b/static/data/abs/ccl2_CC3_6-31+G(d).dat index b0762ccf..e8b61862 100644 --- a/static/data/abs/ccl2_CC3_6-31+G(d).dat +++ b/static/data/abs/ccl2_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat b/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat index 2a3070a7..722889dc 100644 --- a/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat index 8990cdf4..87f863e0 100644 --- a/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat index 565a76f5..5b00ce8d 100644 --- a/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat index 50486fcf..bf9239ac 100644 --- a/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat b/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat index 81274080..3860ae07 100644 --- a/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CCSDT_6-31+G(d).dat b/static/data/abs/ccl2_CCSDT_6-31+G(d).dat index f73cc835..e8e63732 100644 --- a/static/data/abs/ccl2_CCSDT_6-31+G(d).dat +++ b/static/data/abs/ccl2_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat index fcb0f8e5..b53dd79f 100644 --- a/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat index a09e2403..04db9109 100644 --- a/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat index bc698c70..2ae1325f 100644 --- a/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat index 9ca02059..fb0ec17a 100644 --- a/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat index 3f0baf86..fca2eb3b 100644 --- a/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat b/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat index c87379dd..a68af230 100644 --- a/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat b/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat index a91532fc..530705cc 100644 --- a/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 97c39b94..36c812b7 100644 --- a/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 2c71fbf1..a6d8955b 100644 --- a/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 53ed848a..10487339 100644 --- a/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 47a1a043..927a835e 100644 --- a/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat index 0193b1c2..b8efc98b 100644 --- a/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_TBE(FC)_aug-cc-pVTZ.dat index 87b39f92..e101e79f 100644 --- a/static/data/abs/ccl2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_TBE_CBS.dat b/static/data/abs/ccl2_TBE_CBS.dat index 72ef1614..8c10f02b 100644 --- a/static/data/abs/ccl2_TBE_CBS.dat +++ b/static/data/abs/ccl2_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat index 49638f98..58af313d 100644 --- a/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat index 4f95401a..fd0e5adc 100644 --- a/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat index f178cb46..d470b941 100644 --- a/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat b/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat index 7e22a2e0..38193f9a 100644 --- a/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat b/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat index 14f31f7d..012a4604 100644 --- a/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat index 3b36e318..925df55d 100644 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat index a8fae2e4..e2655c09 100644 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat index 8b0b7b99..59fe3276 100644 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat index 48aa25c0..942d96b8 100644 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat index 13ca04ab..2d38fc14 100644 --- a/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat index 6468ca46..1f249e5e 100644 --- a/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat index 6d94ed78..8b907506 100644 --- a/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(SC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC3_6-31+G(d).dat b/static/data/abs/cclf_CC3_6-31+G(d).dat index d35ba944..375ac2ff 100644 --- a/static/data/abs/cclf_CC3_6-31+G(d).dat +++ b/static/data/abs/cclf_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat b/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat index e24e13c7..e109692c 100644 --- a/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat b/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat index 9c2d8faf..d2172fa5 100644 --- a/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat index 5f5b2183..c2961398 100644 --- a/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat index 2c92167c..f5c3b4fb 100644 --- a/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat b/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat index 9801306d..2f2c1ea7 100644 --- a/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CCSDT_6-31+G(d).dat b/static/data/abs/cclf_CCSDT_6-31+G(d).dat index 402502d5..dd22f7dd 100644 --- a/static/data/abs/cclf_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cclf_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat index 1ca240b7..d21a4b2f 100644 --- a/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat index 0e39ba1a..0b2afcd8 100644 --- a/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat index be249a77..3f756aeb 100644 --- a/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat index e93fa3c2..baf28a52 100644 --- a/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat index 7231d846..69e042cb 100644 --- a/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat b/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat index e64d92d3..bd9f0e53 100644 --- a/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat b/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat index f7ef6396..40d651e0 100644 --- a/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 94c545ff..4b4d6ec5 100644 --- a/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 3df816a4..0debcf3d 100644 --- a/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 8c1bf66a..b2163d1d 100644 --- a/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 5d5aa182..7ac69a1f 100644 --- a/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat index 26a91510..5d454c58 100644 --- a/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cclf_TBE(FC)_aug-cc-pVTZ.dat index 457d844a..dc6d3fe7 100644 --- a/static/data/abs/cclf_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_TBE_CBS.dat b/static/data/abs/cclf_TBE_CBS.dat index 3e4f84d8..bc48c14b 100644 --- a/static/data/abs/cclf_TBE_CBS.dat +++ b/static/data/abs/cclf_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat index a964f147..f197face 100644 --- a/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat index 27ab705d..cf80e699 100644 --- a/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat index 46ff4443..15a9653f 100644 --- a/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat b/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat index d35b82d5..2f4ccce1 100644 --- a/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CC3(FC)_6-31+G(d).dat b/static/data/abs/cf2_CC3(FC)_6-31+G(d).dat index bec5b534..cf656c42 100644 --- a/static/data/abs/cf2_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cf2_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat index ee1616e4..38d89509 100644 --- a/static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat index fc4e3e68..1403281b 100644 --- a/static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat index 06f88450..3e23a218 100644 --- a/static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat index 8de837c5..f7e02241 100644 --- a/static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat index 9426d756..564b4096 100644 --- a/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat index 90ec66a4..b3d9cb89 100644 --- a/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CC3_6-31+G(d).dat b/static/data/abs/cf2_CC3_6-31+G(d).dat index 138d8264..f2efba5a 100644 --- a/static/data/abs/cf2_CC3_6-31+G(d).dat +++ b/static/data/abs/cf2_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat b/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat index 42e4a3ae..3898ba85 100644 --- a/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat b/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat index 5312cb8d..8848f79f 100644 --- a/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat index 5b126056..997e454f 100644 --- a/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat index 5e337ae2..e9e217fb 100644 --- a/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat b/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat index f108ed61..5eb6f8f3 100644 --- a/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat index 4193dbd6..857d5bef 100644 --- a/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CCSDT_6-31+G(d).dat b/static/data/abs/cf2_CCSDT_6-31+G(d).dat index 4dd75835..ff9da385 100644 --- a/static/data/abs/cf2_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cf2_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat index 292142b7..ad6f8fee 100644 --- a/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat index 20c88662..80d90914 100644 --- a/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat index 1cd4814d..485bc6a0 100644 --- a/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat index 1a52547b..309bc88a 100644 --- a/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat index fb16840b..6536c7ad 100644 --- a/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat b/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat index 323009ee..b7ed22c3 100644 --- a/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat b/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat index f9b863a9..a8c4d1a7 100644 --- a/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat index c26f1eaf..e86725a5 100644 --- a/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 76370023..1cc39cd7 100644 --- a/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 1d0921a8..1f3e51d1 100644 --- a/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 7408c380..5ce58c62 100644 --- a/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat index e6d35631..58cc7f1c 100644 --- a/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cf2_TBE(FC)_aug-cc-pVTZ.dat index d38c71d3..31bf0f3b 100644 --- a/static/data/abs/cf2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_TBE_CBS.dat b/static/data/abs/cf2_TBE_CBS.dat index 1157cdef..885e825e 100644 --- a/static/data/abs/cf2_TBE_CBS.dat +++ b/static/data/abs/cf2_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat index 230519fc..e6299516 100644 --- a/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat index 63994d8f..965ca821 100644 --- a/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat index 941afd62..3607e7a4 100644 --- a/static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat index 731ae029..b22a591d 100644 --- a/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat index 024a05b4..a026a2be 100644 --- a/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat index f37e5031..111e0b17 100644 --- a/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat index ef34d6f6..20bbfba6 100644 --- a/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat index 2297f225..15e25811 100644 --- a/static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat index 0971458c..b8de6ae9 100644 --- a/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat index 7184d480..df0e5d75 100644 --- a/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat index be175810..a1b5b16d 100644 --- a/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat index 8a47fefe..319bbe38 100644 --- a/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat index 0e5bd991..e35fc4e0 100644 --- a/static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat index 0ab15258..f37fe18c 100644 --- a/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat index 68103f5f..5f109bf5 100644 --- a/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat index 0a4ad8a5..410800a7 100644 --- a/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat index 11312589..89c8b778 100644 --- a/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat index 1da67a7b..eb777af0 100644 --- a/static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat index d240c7ba..8f4de45c 100644 --- a/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat index cbea4dc7..34b0bce7 100644 --- a/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat index e40650ca..20e9f223 100644 --- a/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat index 93de0cd5..f7e550ef 100644 --- a/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat index 1201fcf3..6e61f416 100644 --- a/static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat index 57c1a17c..ae047903 100644 --- a/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat index 114307f4..a07289c2 100644 --- a/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat index aaa78733..ec289c40 100644 --- a/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat index 010c4542..6be31699 100644 --- a/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat index fe1d0820..0814b2e8 100644 --- a/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat index 2a795c7e..0737331b 100644 --- a/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat b/static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat index 8cb594a9..55802e5c 100644 --- a/static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat index 42ae1d2f..1eb6cdc4 100644 --- a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat index 369192da..38afb064 100644 --- a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat index a81d0a5a..8aba6d4a 100644 --- a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CC3_6-31+G(d).dat b/static/data/abs/difluorodiazirine_CC3_6-31+G(d).dat index f99a6c6e..5a2d7737 100644 --- a/static/data/abs/difluorodiazirine_CC3_6-31+G(d).dat +++ b/static/data/abs/difluorodiazirine_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat index f4cd63ba..8ecf2c70 100644 --- a/static/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat index c3d90ee4..103f40bf 100644 --- a/static/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat index 907f518c..dd8e1750 100644 --- a/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat index ed4433f7..aaf6ea2a 100644 --- a/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat b/static/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat index 3d5ece72..cd3fc0f6 100644 --- a/static/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat index 201de3bc..5fa9ee66 100644 --- a/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat index 2ca3b1fb..28b92e24 100644 --- a/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat index 2126a5c0..b7611f97 100644 --- a/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat index b0c49ed0..a169083d 100644 --- a/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat index 157bb193..2d129947 100644 --- a/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat index c6e83760..b912028c 100644 --- a/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 7c21e652..11554c18 100644 --- a/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index e53dd8dc..e61ab85b 100644 --- a/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat index b11e29ea..fa5cf534 100644 --- a/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat index 61532a91..30fc1a5a 100644 --- a/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_TBE(FC)_aug-cc-pVTZ.dat index 13cf1a7a..9586842c 100644 --- a/static/data/abs/difluorodiazirine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_TBE_CBS.dat b/static/data/abs/difluorodiazirine_TBE_CBS.dat index 079366e2..1f39e5b2 100644 --- a/static/data/abs/difluorodiazirine_TBE_CBS.dat +++ b/static/data/abs/difluorodiazirine_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat index 72aa1193..b270e0c1 100644 --- a/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat index 9b931893..fb0d9f72 100644 --- a/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat index 4598d996..cf7c4302 100644 --- a/static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat index e37e1aaf..330044aa 100644 --- a/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat index a97e6baf..2a3010b7 100644 --- a/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat index 632ef664..f109c89d 100644 --- a/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat index 68c2b635..3b4fb760 100644 --- a/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat index c0d1ecef..54471aab 100644 --- a/static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat index 81a41ae2..b16ff01c 100644 --- a/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat index 3f7bbb33..ee6bb877 100644 --- a/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat index 2f7121ea..b6e797f6 100644 --- a/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat index c3fc9370..7d8cbfcc 100644 --- a/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat index eb51b661..4393111b 100644 --- a/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat index f980d607..414bb98d 100644 --- a/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat b/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat index 27f9e705..b234cb9f 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat index c35ab002..ced559f0 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat index 953cd043..b1e87d50 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat index 5a8bca1d..68f1ef46 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat index 418cc456..c3e7e47f 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat index eee9cf31..2beffaad 100644 --- a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat index bdc4b570..7fdfe1ea 100644 --- a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CC3_6-31+G(d).dat b/static/data/abs/formylfluoride_CC3_6-31+G(d).dat index 352bd955..12b0bd7b 100644 --- a/static/data/abs/formylfluoride_CC3_6-31+G(d).dat +++ b/static/data/abs/formylfluoride_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat index 3c945b7c..5c57f53a 100644 --- a/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat index 24d43c28..5126ed49 100644 --- a/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat index 2301bae5..4f51f65d 100644 --- a/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat index 82344ea5..ad71569e 100644 --- a/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat b/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat index 9d027178..8136d969 100644 --- a/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat b/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat index 1ab35c67..e67d2bc7 100644 --- a/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat +++ b/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat index effaa631..572d3e65 100644 --- a/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat index 3a38d398..bf08f6bb 100644 --- a/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat index 05eb6a37..a739e593 100644 --- a/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat index ca87902f..f45d9f7c 100644 --- a/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat index 5ed70043..5ae6e03c 100644 --- a/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat index 21be1589..8fbfba6f 100644 --- a/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 0fbeaa4e..d1ab80d7 100644 --- a/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 0868b194..e05dcff5 100644 --- a/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index abe1db18..2a13b9b0 100644 --- a/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat index a99dd5db..a0e9075d 100644 --- a/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat index 026e3c00..1e440e13 100644 --- a/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_TBE(FC)_aug-cc-pVTZ.dat index ef13af6e..dedb2219 100644 --- a/static/data/abs/formylfluoride_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_TBE_CBS.dat b/static/data/abs/formylfluoride_TBE_CBS.dat index d82c5651..94337f1b 100644 --- a/static/data/abs/formylfluoride_TBE_CBS.dat +++ b/static/data/abs/formylfluoride_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat index ee7db3c3..956b9bf2 100644 --- a/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat index ef57860d..cbe52b66 100644 --- a/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat index a42e99eb..ef63f272 100644 --- a/static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat index 47acfe7c..54c9bb09 100644 --- a/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat index da3b81b8..2e9a82fd 100644 --- a/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat index 15ede695..f10e49d8 100644 --- a/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat index 40f1af63..6addce24 100644 --- a/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat index 9c49abb6..cc18057e 100644 --- a/static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat index 2fcc3e12..82a3436a 100644 --- a/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat index 4ec932dd..4953ed4e 100644 --- a/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat index b3ccea4d..cdb63722 100644 --- a/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat index c46fc28b..830c2c1f 100644 --- a/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat index 98263bb3..423a0020 100644 --- a/static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat index fb01bdd3..51571909 100644 --- a/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat index 16bb1cb0..1fb4b976 100644 --- a/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat index 72020593..366b2358 100644 --- a/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat index 7ed327aa..48d2b048 100644 --- a/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat index 5a2d41a1..07fec80e 100644 --- a/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat b/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat index 33a7d441..bb49af4c 100644 --- a/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat b/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat index 4f468fd4..41cd8dd8 100644 --- a/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat index f6f0e095..5d34cdcc 100644 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat index 9e10e487..2490f6c8 100644 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat index 71352786..b963a0f7 100644 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat index 333a0bc6..0460a621 100644 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat index a3c27eb7..20372b4b 100644 --- a/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat index 10a299e9..17a6a11f 100644 --- a/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat index d235f5ce..547d4128 100644 --- a/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(SC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC3_6-31+G(d).dat b/static/data/abs/hccl_CC3_6-31+G(d).dat index 6edd22ef..2b2c56ea 100644 --- a/static/data/abs/hccl_CC3_6-31+G(d).dat +++ b/static/data/abs/hccl_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat b/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat index b59a7889..a9460a3a 100644 --- a/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat b/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat index e694f683..1ffaf92f 100644 --- a/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat index fd65062d..823af0e1 100644 --- a/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat index 3acca831..8f766c5d 100644 --- a/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat b/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat index 846050e0..5bfde0cb 100644 --- a/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat b/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat index 30bbc4f1..877b43a5 100644 --- a/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat index 3923632f..75c266ac 100644 --- a/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CCSDT_6-31+G(d).dat b/static/data/abs/hccl_CCSDT_6-31+G(d).dat index 88b7b962..14b3f220 100644 --- a/static/data/abs/hccl_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hccl_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat index f19d3547..e5a01550 100644 --- a/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat index 97a86b7a..16c7d642 100644 --- a/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat index 226a552c..2e562eb2 100644 --- a/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat index 0a69d598..2a61a145 100644 --- a/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat index 8f42e159..b04d55ee 100644 --- a/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat b/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat index d16eadc2..41467a50 100644 --- a/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat b/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat index 5044b13e..9eb084fa 100644 --- a/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 8b9a96e5..87245d01 100644 --- a/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 853fa4d6..0f0a965e 100644 --- a/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index b27e791d..0adedf36 100644 --- a/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat index e25ddf3b..4cd5e1bc 100644 --- a/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat index e523c0a6..65e1e797 100644 --- a/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hccl_TBE(FC)_aug-cc-pVTZ.dat index c9344ba4..65d7d566 100644 --- a/static/data/abs/hccl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_TBE_CBS.dat b/static/data/abs/hccl_TBE_CBS.dat index 8eff7940..59f43581 100644 --- a/static/data/abs/hccl_TBE_CBS.dat +++ b/static/data/abs/hccl_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat index 712d63de..033ad095 100644 --- a/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat index 9bd15ac0..7145d976 100644 --- a/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat index d0f05ebf..6a904101 100644 --- a/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat b/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat index 63fb6e32..31b26712 100644 --- a/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat b/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat index 67898967..51d2ff72 100644 --- a/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat index 26a19f95..61a2a951 100644 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat index 53619ef5..f1364377 100644 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat index 3ee7326a..75fc51a6 100644 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat index a4c52e7b..84eb3093 100644 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat index f63a9409..8c0be8df 100644 --- a/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat index 56be0428..5c8c2122 100644 --- a/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CC3_6-31+G(d).dat b/static/data/abs/hcf_CC3_6-31+G(d).dat index 83ffbfc8..17d4a518 100644 --- a/static/data/abs/hcf_CC3_6-31+G(d).dat +++ b/static/data/abs/hcf_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat b/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat index 48caf4c8..68b79175 100644 --- a/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat b/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat index ae6cbd7d..c97bc386 100644 --- a/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat index ad7bae50..4627fd62 100644 --- a/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat index aa2f2399..fad76d80 100644 --- a/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat b/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat index 7b93356f..0a2cad65 100644 --- a/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat b/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat index cc4468cd..a1a7bb02 100644 --- a/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat index d5b3d49c..98af50b9 100644 --- a/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CCSDT_6-31+G(d).dat b/static/data/abs/hcf_CCSDT_6-31+G(d).dat index 67ec00af..7f4e048a 100644 --- a/static/data/abs/hcf_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hcf_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat index 4b0243fc..7bc80159 100644 --- a/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat index cfeaa226..da0f6f02 100644 --- a/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat index 131e275a..d51cd7f0 100644 --- a/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat index 5da69290..1e9394ba 100644 --- a/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat index 0a14fb3e..e88af665 100644 --- a/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat b/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat index b26ba588..32f312eb 100644 --- a/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat b/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat index 3562d5ec..e0cc14e8 100644 --- a/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 37e769e2..f049a1e2 100644 --- a/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 34c55710..2b76f818 100644 --- a/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index a180d597..f41ba348 100644 --- a/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 8eb29566..d2b45173 100644 --- a/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat index c9de5b61..3b81057f 100644 --- a/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcf_TBE(FC)_aug-cc-pVTZ.dat index 8f7a83c0..05270cff 100644 --- a/static/data/abs/hcf_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_TBE_CBS.dat b/static/data/abs/hcf_TBE_CBS.dat index 5448965a..21563991 100644 --- a/static/data/abs/hcf_TBE_CBS.dat +++ b/static/data/abs/hcf_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat index ac6a80b8..de68c3ba 100644 --- a/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat index 9be20c6b..0a5ce262 100644 --- a/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat index 26ef5283..d7b01fc2 100644 --- a/static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat index 9acb072a..691dc5e5 100644 --- a/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat index 5a8534bb..db49b757 100644 --- a/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat index 32b7adac..76c59da5 100644 --- a/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat index 941762b8..def94ca8 100644 --- a/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat index e9b24aef..9f7d5d1e 100644 --- a/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat b/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat index 1f239b6a..c1daac66 100644 --- a/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat b/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat index 5350b8f9..6b75fe89 100644 --- a/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat index 7fbb2ac3..bac3ff74 100644 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat index d660e8d1..1c6b932a 100644 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat index 7f69965a..4a207069 100644 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat index 24d892e3..c16fae5c 100644 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat index e172417d..1c204169 100644 --- a/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat index e8abc652..23992c61 100644 --- a/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat index 3d46caee..38cc2581 100644 --- a/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(SC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC3_6-31+G(d).dat b/static/data/abs/hcp_CC3_6-31+G(d).dat index 7cc098d6..8ee18c1e 100644 --- a/static/data/abs/hcp_CC3_6-31+G(d).dat +++ b/static/data/abs/hcp_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat b/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat index 14455d04..6c5f76df 100644 --- a/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat b/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat index 79532bce..e1331116 100644 --- a/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat index ec238131..18208761 100644 --- a/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat index 258d4c08..965fb2a2 100644 --- a/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat b/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat index d1500667..71eba8ab 100644 --- a/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat b/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat index 7eac67b6..98763784 100644 --- a/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat index c73f4bd4..c9f1496d 100644 --- a/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat index b71db2da..3a45d59b 100644 --- a/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CCSDT_6-31+G(d).dat b/static/data/abs/hcp_CCSDT_6-31+G(d).dat index 13a50d25..d8c1f8c9 100644 --- a/static/data/abs/hcp_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hcp_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat index c04898ef..5736c932 100644 --- a/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat index 96aa5aea..f42eb418 100644 --- a/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat index de1e6793..49cf2ef3 100644 --- a/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat index e287481a..11426645 100644 --- a/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat index 6a346ec0..94b5996e 100644 --- a/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat b/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat index 5013a5be..d71671cf 100644 --- a/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat b/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat index 0bb39ea2..a9c447be 100644 --- a/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat index fbdc5b97..79cea703 100644 --- a/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index f6b86799..27cd07e2 100644 --- a/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index c1d791ef..380b21d8 100644 --- a/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat index b5874ffe..25f35967 100644 --- a/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat index 96e8cb13..de022689 100644 --- a/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcp_TBE(FC)_aug-cc-pVTZ.dat index 8db4b1b9..0fa88264 100644 --- a/static/data/abs/hcp_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_TBE_CBS.dat b/static/data/abs/hcp_TBE_CBS.dat index 87811a34..f13b81d3 100644 --- a/static/data/abs/hcp_TBE_CBS.dat +++ b/static/data/abs/hcp_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat index 570833d8..8051a2a3 100644 --- a/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat index 81b56a3e..591c7f34 100644 --- a/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat index 36b5f206..92d4be44 100644 --- a/static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat index 6e2530e6..1d6334a7 100644 --- a/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat index 35ca2278..bf79cba3 100644 --- a/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat index 332be2a3..89959c93 100644 --- a/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat index be5cac09..6d38c45b 100644 --- a/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat index 29d40da4..ebd6b2eb 100644 --- a/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat b/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat index 991c2c31..8dba6863 100644 --- a/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat b/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat index f3a1df11..38fc4afa 100644 --- a/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat index e688ca04..1cba3d07 100644 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat index b98b899c..b012e3fc 100644 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat index 254d64f0..5457a0f9 100644 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat index efa0529e..f12f04a8 100644 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat index 5548919b..9202b975 100644 --- a/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat index ad569d8a..9c6f43aa 100644 --- a/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat index 3c74bb7b..c3d888ec 100644 --- a/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(SC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC3_6-31+G(d).dat b/static/data/abs/hpo_CC3_6-31+G(d).dat index 2c446b4a..4b75fa8b 100644 --- a/static/data/abs/hpo_CC3_6-31+G(d).dat +++ b/static/data/abs/hpo_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat b/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat index ab270133..0aefef59 100644 --- a/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat b/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat index df7f2d49..1ff11f83 100644 --- a/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat index 177bab6a..a3938db8 100644 --- a/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat index cbfbee56..6a4b6eda 100644 --- a/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat b/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat index dde50c5d..4e16da1e 100644 --- a/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat b/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat index 6d413f36..75d57365 100644 --- a/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat index 16d6c9ac..89ea0e3b 100644 --- a/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CCSDT_6-31+G(d).dat b/static/data/abs/hpo_CCSDT_6-31+G(d).dat index 7641ec09..ec360ace 100644 --- a/static/data/abs/hpo_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hpo_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat index 63637c62..ca22101d 100644 --- a/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat index 23a72584..def892fd 100644 --- a/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat index 6187f985..192a3e2e 100644 --- a/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat index d08f290c..a07c7cff 100644 --- a/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat index 5962458a..70b24677 100644 --- a/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat b/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat index a11128db..b4221095 100644 --- a/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat b/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat index af0730e4..8b65d84a 100644 --- a/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat index e011a21a..2d89008f 100644 --- a/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index febd7ff4..cdd40ba2 100644 --- a/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 08cb9f89..57ad0c69 100644 --- a/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 5906c0bc..645968ea 100644 --- a/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat index 507d7774..fa990464 100644 --- a/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hpo_TBE(FC)_aug-cc-pVTZ.dat index 6382a66e..82c39dd7 100644 --- a/static/data/abs/hpo_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_TBE_CBS.dat b/static/data/abs/hpo_TBE_CBS.dat index 0c0bae12..885d38fc 100644 --- a/static/data/abs/hpo_TBE_CBS.dat +++ b/static/data/abs/hpo_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat index 4e042e13..aa71b303 100644 --- a/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat index ed217ef5..2c17af45 100644 --- a/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat index 244b0128..88172c22 100644 --- a/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC2_aug-cc-pVTZ.dat b/static/data/abs/hps_CC2_aug-cc-pVTZ.dat index 25626259..c94102d4 100644 --- a/static/data/abs/hps_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC3(FC)_6-31+G(d).dat b/static/data/abs/hps_CC3(FC)_6-31+G(d).dat index 026dda53..53df52ef 100644 --- a/static/data/abs/hps_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hps_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat index 6c5b2cb8..423e7cc8 100644 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat index e6655cbb..6578d8a9 100644 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat index 6c3022f4..5b3b993b 100644 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat index 26060d35..39da36e6 100644 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat index 08b8d349..d0b0933f 100644 --- a/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat index 905f5354..e414ebd9 100644 --- a/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat index b3d330e2..1eb8fd9b 100644 --- a/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(SC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC3_6-31+G(d).dat b/static/data/abs/hps_CC3_6-31+G(d).dat index afdaa0e3..9e9c0336 100644 --- a/static/data/abs/hps_CC3_6-31+G(d).dat +++ b/static/data/abs/hps_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC3_aug-cc-pVDZ.dat b/static/data/abs/hps_CC3_aug-cc-pVDZ.dat index 12dae1c1..68aaa71e 100644 --- a/static/data/abs/hps_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC3_aug-cc-pVTZ.dat b/static/data/abs/hps_CC3_aug-cc-pVTZ.dat index 76560310..a1b6b2cb 100644 --- a/static/data/abs/hps_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat index 1388901a..3357253d 100644 --- a/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat index d4c18a42..63c45382 100644 --- a/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CCSDTQP_6-31+G(d).dat b/static/data/abs/hps_CCSDTQP_6-31+G(d).dat index 0c7efa57..219911e0 100644 --- a/static/data/abs/hps_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hps_CCSDTQP_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CCSDTQ_6-31+G(d).dat b/static/data/abs/hps_CCSDTQ_6-31+G(d).dat index 759e2690..503eb6c3 100644 --- a/static/data/abs/hps_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hps_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat index 9c2592b0..3cb68ca8 100644 --- a/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CCSDT_6-31+G(d).dat b/static/data/abs/hps_CCSDT_6-31+G(d).dat index 99a51b01..7cb3d1aa 100644 --- a/static/data/abs/hps_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hps_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat index 1c28d664..9cf849f6 100644 --- a/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat index ff0153fd..31a4510b 100644 --- a/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat index d386b5cb..55cea1a3 100644 --- a/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat index f2bc1544..78a9d4ca 100644 --- a/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat index edec2c2b..d4872a30 100644 --- a/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_FCI_aug-cc-pVDZ.dat b/static/data/abs/hps_FCI_aug-cc-pVDZ.dat index d6f5f375..34952f01 100644 --- a/static/data/abs/hps_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_FCI_aug-cc-pVTZ.dat b/static/data/abs/hps_FCI_aug-cc-pVTZ.dat index 75dacb64..5a4b49bc 100644 --- a/static/data/abs/hps_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 51d07dda..b9aff742 100644 --- a/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 9fac6413..213c34b8 100644 --- a/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index bb1d5ce6..c853e7d8 100644 --- a/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 94c1348d..ddb9850a 100644 --- a/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat index 92fafe70..912e6b65 100644 --- a/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hps_TBE(FC)_aug-cc-pVTZ.dat index 2dff002c..b3092e8e 100644 --- a/static/data/abs/hps_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_TBE_CBS.dat b/static/data/abs/hps_TBE_CBS.dat index cc2a50a3..a14d6a93 100644 --- a/static/data/abs/hps_TBE_CBS.dat +++ b/static/data/abs/hps_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat index abead56a..aef4a219 100644 --- a/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat index 77de4b6c..173cbde8 100644 --- a/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat index bfcb0ed4..ecd30bb2 100644 --- a/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat b/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat index 65bf1807..5570a6e2 100644 --- a/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat b/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat index 5337793a..7cc8e10d 100644 --- a/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat index 40d92cd1..2bafdb70 100644 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat index c5e1cbdf..b20336dd 100644 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat index 2493fafa..8a7048a8 100644 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat index e74f26f5..f76e5452 100644 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat index 1963350c..6afedff0 100644 --- a/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat index c26e012f..c6a36705 100644 --- a/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat index f4c9fcd4..77bc83cb 100644 --- a/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(SC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC3_6-31+G(d).dat b/static/data/abs/hsif_CC3_6-31+G(d).dat index 05a499ca..d0074f89 100644 --- a/static/data/abs/hsif_CC3_6-31+G(d).dat +++ b/static/data/abs/hsif_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat b/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat index 86ef3364..875a5ec0 100644 --- a/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat b/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat index ee80cff9..996c1541 100644 --- a/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat index 92926920..92831ab4 100644 --- a/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat index a01ae38a..11f59274 100644 --- a/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat b/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat index 8163b6b8..cf3a055e 100644 --- a/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat b/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat index 311a18b3..fb9ac2a8 100644 --- a/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat index 77ea2dd7..2bab2c9f 100644 --- a/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CCSDT_6-31+G(d).dat b/static/data/abs/hsif_CCSDT_6-31+G(d).dat index b425d6c4..00521e1c 100644 --- a/static/data/abs/hsif_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hsif_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat index ab6fc8f8..ed63d590 100644 --- a/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat index 4314a56d..edaaec9e 100644 --- a/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat index 9b7df9b1..ff3708dd 100644 --- a/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat index fbef04e0..a896436e 100644 --- a/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat index b6541b73..7116c3ee 100644 --- a/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat b/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat index 5582ca42..5bf52221 100644 --- a/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat b/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat index 56a1b58a..f34b0c4b 100644 --- a/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 4d15abf7..519f3fcf 100644 --- a/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index aecd743c..8c7f882c 100644 --- a/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index c64c332e..47baa68a 100644 --- a/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 5b353600..462f444f 100644 --- a/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat index 373921b3..c264a622 100644 --- a/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hsif_TBE(FC)_aug-cc-pVTZ.dat index 7f98d0bf..207e1bb6 100644 --- a/static/data/abs/hsif_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_TBE_CBS.dat b/static/data/abs/hsif_TBE_CBS.dat index c0f636c4..0b223c24 100644 --- a/static/data/abs/hsif_TBE_CBS.dat +++ b/static/data/abs/hsif_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat index 9b4cdc78..bf528847 100644 --- a/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat index 5a3eb66b..1c2e80a9 100644 --- a/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat index aa3c2578..f61ca522 100644 --- a/static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat index f00d4870..730ba0b2 100644 --- a/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat index 2c9f4f75..4a745bfd 100644 --- a/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat index 04b2d0bf..6641fa1f 100644 --- a/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat index 86ec6644..2b1d8355 100644 --- a/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat index 45e30512..2dcfe37e 100644 --- a/static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat index 0a67d446..7a194144 100644 --- a/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat index 7d567de6..d9faa4c6 100644 --- a/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat index b491f2e3..96f8badc 100644 --- a/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat index e19bf038..824cbaba 100644 --- a/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat index bdb17061..6abd31ae 100644 --- a/static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat index d407fe3d..f118d9f7 100644 --- a/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat index 8dc05ad3..7cd9b8f7 100644 --- a/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat index 487ee94d..3d76b29c 100644 --- a/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat index 00143f6e..f1678137 100644 --- a/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat index 206fd59e..97150d90 100644 --- a/static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat index 4460d5b7..791b19b6 100644 --- a/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat index 666e50d8..9e5244ee 100644 --- a/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat index ad8cbec7..5858bb4f 100644 --- a/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat index 321a1690..6017b60a 100644 --- a/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat index d1f12452..580491bc 100644 --- a/static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat index 686b81d0..68119fc7 100644 --- a/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat index 1c8178f1..4f2c97a6 100644 --- a/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat index 5fe1473c..1480893e 100644 --- a/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat index bf051af9..9c975c1d 100644 --- a/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat index 5d365a32..1adeb76b 100644 --- a/static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat index 670bd054..be4c831b 100644 --- a/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat index cda2a1da..5cc8f465 100644 --- a/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat index 640fcc5d..df8139b9 100644 --- a/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat index ea313d1a..33d82f0b 100644 --- a/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat index df2bd3e8..055d41a1 100644 --- a/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat index 4360282b..e3db50e9 100644 --- a/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat b/static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat index 75b9660c..13a1834d 100644 --- a/static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat index 9592e74b..3887048e 100644 --- a/static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat index eef4d1e2..2096eb56 100644 --- a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat index 6fe8ab6f..2fe32db2 100644 --- a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat index 2f586bf4..1cce7897 100644 --- a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat index 41f1146c..ef1fc977 100644 --- a/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat index a9b2f026..6613ecd2 100644 --- a/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat index ac78a709..bad359ab 100644 --- a/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(SC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC3_6-31+G(d).dat b/static/data/abs/sicl2_CC3_6-31+G(d).dat index 51652d98..92ea978e 100644 --- a/static/data/abs/sicl2_CC3_6-31+G(d).dat +++ b/static/data/abs/sicl2_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat b/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat index 847842de..ef720552 100644 --- a/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat index faa477c1..5297fb3c 100644 --- a/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat index e8fbce40..043f8776 100644 --- a/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat index 89cee543..bea1a28d 100644 --- a/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat b/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat index 927dcdfb..2a0b08b2 100644 --- a/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CCSDT_6-31+G(d).dat b/static/data/abs/sicl2_CCSDT_6-31+G(d).dat index 1db8ab23..8529c8a6 100644 --- a/static/data/abs/sicl2_CCSDT_6-31+G(d).dat +++ b/static/data/abs/sicl2_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat index fd137375..0bdc3278 100644 --- a/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat index 285b866c..953d563f 100644 --- a/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat index ea9a432d..f78e1745 100644 --- a/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat index 26be6d45..58ebed22 100644 --- a/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat index f7d35c3a..b21e191a 100644 --- a/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat b/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat index f69ea77c..84d2ec0e 100644 --- a/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat b/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat index 0f2daa6e..7dd1d3d2 100644 --- a/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat index a9d8fa16..bb97f2bd 100644 --- a/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 949acb1b..84f80d39 100644 --- a/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 0fdeed94..27b490bf 100644 --- a/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 8190cf1c..b2ea1024 100644 --- a/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat index 08b223fa..0b903d09 100644 --- a/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_TBE(FC)_aug-cc-pVTZ.dat index 8a1d9e7a..094a8c13 100644 --- a/static/data/abs/sicl2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_TBE_CBS.dat b/static/data/abs/sicl2_TBE_CBS.dat index bf32620f..1ad33a17 100644 --- a/static/data/abs/sicl2_TBE_CBS.dat +++ b/static/data/abs/sicl2_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat index 73d3f613..29cece7c 100644 --- a/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat index d372395d..e49064ad 100644 --- a/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat index 3dba5299..547f454b 100644 --- a/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat index 3f6759a5..956c52aa 100644 --- a/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat b/static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat index d581050f..6e44cb0e 100644 --- a/static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat index 4402e52b..15ee5211 100644 --- a/static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat index 89f3e55d..8ada25a8 100644 --- a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat index 7dd4098f..8bbf324f 100644 --- a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat index 05e975fc..510bc222 100644 --- a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat index d290c033..5a292899 100644 --- a/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat index afe2c539..5474d049 100644 --- a/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat index f65911e6..4dcf6e13 100644 --- a/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(SC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC3_6-31+G(d).dat b/static/data/abs/silylidene_CC3_6-31+G(d).dat index 581e9131..305bfcb6 100644 --- a/static/data/abs/silylidene_CC3_6-31+G(d).dat +++ b/static/data/abs/silylidene_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat index 82651363..4780b33d 100644 --- a/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat index 7813a5d0..f0d7760b 100644 --- a/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat index 9e78db8f..10c0d19f 100644 --- a/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat index 4f442bce..af5129e1 100644 --- a/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat b/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat index e17637e2..11ff2c2d 100644 --- a/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat b/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat index 2f5bdb0f..c0ad51c4 100644 --- a/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat index a3ca1287..4b5db6c1 100644 --- a/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat index 8b37fc54..b69cd209 100644 --- a/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CCSDT_6-31+G(d).dat b/static/data/abs/silylidene_CCSDT_6-31+G(d).dat index c127a2f5..fd63f4e6 100644 --- a/static/data/abs/silylidene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/silylidene_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat index 2f5afce7..add784ff 100644 --- a/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat index 9d57a209..521d64ba 100644 --- a/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat index 23e9ee81..ae6ea0dd 100644 --- a/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat index 1f06eac7..9b15b4b9 100644 --- a/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat index 3ca0fc1f..420f14d9 100644 --- a/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat b/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat index 1264064b..92373314 100644 --- a/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat b/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat index 06d381c5..cd3a26a2 100644 --- a/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat index ebd56592..294dab3f 100644 --- a/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index d7d013e1..27b37a5b 100644 --- a/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index d820dc7c..66e0486a 100644 --- a/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 0b686f27..3ddca4a2 100644 --- a/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat index 9f3962ee..d24a0e02 100644 --- a/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_TBE(FC)_aug-cc-pVTZ.dat index a05d416c..51b0b82f 100644 --- a/static/data/abs/silylidene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_TBE_CBS.dat b/static/data/abs/silylidene_TBE_CBS.dat index 46220c9b..92dd4d67 100644 --- a/static/data/abs/silylidene_TBE_CBS.dat +++ b/static/data/abs/silylidene_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat index 4304c945..80c8b6cf 100644 --- a/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat index ff526947..6cc036b7 100644 --- a/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat index 01107499..55fba960 100644 --- a/static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat index 07ae7450..28de8ef8 100644 --- a/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat index ab1a43e8..74c519ea 100644 --- a/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe