diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat index a8b1963c..725375b3 100644 --- a/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat index f0d30f40..c776243f 100644 --- a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat index 368d7cd5..fd2e681a 100644 --- a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat index 2df1e8fd..af82b1c9 100644 --- a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetaldehyde_TBE(FC).dat b/static/data/abs/acetaldehyde_TBE(FC).dat index 8ce35768..04816a96 100644 --- a/static/data/abs/acetaldehyde_TBE(FC).dat +++ b/static/data/abs/acetaldehyde_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetaldehyde_TBE.dat b/static/data/abs/acetaldehyde_TBE.dat index 054f8baa..fa11d4fe 100644 --- a/static/data/abs/acetaldehyde_TBE.dat +++ b/static/data/abs/acetaldehyde_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat index 2caa6a0d..b604e01b 100644 --- a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat index 2aa8ba72..4e9391e1 100644 --- a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetylene_CC3_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CC3_aug-cc-pVDZ.dat index 8cc7daad..680b75ae 100644 --- a/static/data/abs/acetylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat index 7a54e792..6f1088ee 100644 --- a/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat index 5ce5f317..f7451417 100644 --- a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat index 788e54ad..ca3eaeb3 100644 --- a/static/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat index 7a10ba34..39f283e4 100644 --- a/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetylene_TBE(FC).dat b/static/data/abs/acetylene_TBE(FC).dat index 7d81e754..abce6d4d 100644 --- a/static/data/abs/acetylene_TBE(FC).dat +++ b/static/data/abs/acetylene_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetylene_TBE.dat b/static/data/abs/acetylene_TBE.dat index d1dfccee..96074edd 100644 --- a/static/data/abs/acetylene_TBE.dat +++ b/static/data/abs/acetylene_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat index e96aad65..941c1eee 100644 --- a/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat index 908166d3..ba26d248 100644 --- a/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat index dce2a4f6..ac43660d 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat index 889eea15..cc8009f2 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat index 848fd149..239d5893 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat index cd449d7f..29503098 100644 --- a/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat index f714a616..3842ed51 100644 --- a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat index e39c6159..495dc793 100644 --- a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat index 3fde5cab..945a97b4 100644 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat index 86716245..3957b207 100644 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat index cae65963..ed797dc9 100644 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ammonia_TBE(FC).dat b/static/data/abs/ammonia_TBE(FC).dat index a65e5740..65eee20c 100644 --- a/static/data/abs/ammonia_TBE(FC).dat +++ b/static/data/abs/ammonia_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ammonia_TBE.dat b/static/data/abs/ammonia_TBE.dat index a2131f29..761c0546 100644 --- a/static/data/abs/ammonia_TBE.dat +++ b/static/data/abs/ammonia_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat index eca137b3..5e3c953a 100644 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat b/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat index 9859da22..b7a04ac8 100644 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat index 6aba7d88..d23cf974 100644 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat index 3d1bc967..6fd24b4d 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat index 8de942b4..6fb7681a 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat index 1e100835..b852169b 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat index 3a3b59fe..9de6c29c 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat index 40c79f43..54fc969d 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat index 8fad82c6..b0fd2c5d 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat index 02dac553..cd59e8e6 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat index a181a945..87a00eec 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat index d53e83f4..cdb6adf2 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat index a240eab8..0e5999f9 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat index 22a9f8aa..dd47bcfc 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat index b32bcdea..7b128596 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_monoxyde_TBE(FC).dat b/static/data/abs/carbon_monoxyde_TBE(FC).dat index de5986cd..50506154 100644 --- a/static/data/abs/carbon_monoxyde_TBE(FC).dat +++ b/static/data/abs/carbon_monoxyde_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_monoxyde_TBE.dat b/static/data/abs/carbon_monoxyde_TBE.dat index aeedd20f..fdadee84 100644 --- a/static/data/abs/carbon_monoxyde_TBE.dat +++ b/static/data/abs/carbon_monoxyde_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat index faeafc6e..1e186aa0 100644 --- a/static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat index be3c7e36..f0cd9f11 100644 --- a/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat index f219a9c6..19f5e756 100644 --- a/static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat index 803a4518..60733b89 100644 --- a/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropene_TBE(FC).dat b/static/data/abs/cyclopropene_TBE(FC).dat index fa06384b..e695ff0a 100644 --- a/static/data/abs/cyclopropene_TBE(FC).dat +++ b/static/data/abs/cyclopropene_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropene_TBE.dat b/static/data/abs/cyclopropene_TBE.dat index 965ebf81..2c9403c4 100644 --- a/static/data/abs/cyclopropene_TBE.dat +++ b/static/data/abs/cyclopropene_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat index c2521bc7..43e9e3ac 100644 --- a/static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat index e050f77e..35267d65 100644 --- a/static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat index 26ba92b2..1bdb3ce1 100644 --- a/static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/diazomethane_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat index 25238b2d..ddfeb547 100644 --- a/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat index a26a8f58..14db4593 100644 --- a/static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/diazomethane_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat index 29ffc4c2..d762e396 100644 --- a/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diazomethane_TBE(FC).dat b/static/data/abs/diazomethane_TBE(FC).dat index 0b376047..97ae36a8 100644 --- a/static/data/abs/diazomethane_TBE(FC).dat +++ b/static/data/abs/diazomethane_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diazomethane_TBE.dat b/static/data/abs/diazomethane_TBE.dat index e49a871c..cb71479b 100644 --- a/static/data/abs/diazomethane_TBE.dat +++ b/static/data/abs/diazomethane_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat index 5cd0b27a..ab449af9 100644 --- a/static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat index da2e036f..7beccbf5 100644 --- a/static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat index 3d636833..feb59a42 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat index 0de24842..29abbb1a 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat index 5fd10b4f..37575ceb 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat index 2b7f925b..aa2ce353 100644 --- a/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat index 33cac61f..e1b30f01 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat index 52b319c9..882397aa 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat index 5b81741b..292f2b21 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat index 3dcc608e..acc03bb7 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat index 84437115..c312cbfc 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/dinitrogen_TBE(FC).dat b/static/data/abs/dinitrogen_TBE(FC).dat index 348ca0e4..ee67c635 100644 --- a/static/data/abs/dinitrogen_TBE(FC).dat +++ b/static/data/abs/dinitrogen_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/dinitrogen_TBE.dat b/static/data/abs/dinitrogen_TBE.dat index 8f702a60..c16e6535 100644 --- a/static/data/abs/dinitrogen_TBE.dat +++ b/static/data/abs/dinitrogen_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat index ee1b9f5f..bca28984 100644 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat index 65e26e91..8f36b3ad 100644 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat index bd132737..7456739f 100644 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat index 3bbd3738..bff75caf 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat index 09660b50..3d95e12e 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat index a37934f7..59d31ea3 100644 --- a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat index e90c7355..56b02f09 100644 --- a/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat index b256faaa..1ce2fea5 100644 --- a/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_TBE(FC).dat b/static/data/abs/ethylene_TBE(FC).dat index 71edf2a5..6d914291 100644 --- a/static/data/abs/ethylene_TBE(FC).dat +++ b/static/data/abs/ethylene_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_TBE.dat b/static/data/abs/ethylene_TBE.dat index 378b6126..a079f5f9 100644 --- a/static/data/abs/ethylene_TBE.dat +++ b/static/data/abs/ethylene_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat index 04b5be48..2d8a7d7e 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat index 48368448..a551e828 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat index a4497db0..ec60b9af 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat index 8b80b0eb..173f4d37 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat index 3e49159b..450e1e32 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat index 0a18e910..d1fa8e0f 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat index 837d1bd2..a2b1004b 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_TBE(FC).dat b/static/data/abs/formaldehyde_TBE(FC).dat index 3daf7748..2b18688c 100644 --- a/static/data/abs/formaldehyde_TBE(FC).dat +++ b/static/data/abs/formaldehyde_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_TBE.dat b/static/data/abs/formaldehyde_TBE.dat index b7adcdc5..6ed358e7 100644 --- a/static/data/abs/formaldehyde_TBE.dat +++ b/static/data/abs/formaldehyde_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat index 2ae804c7..d39b6cec 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat index c046cce9..369d5ee4 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat index 48ec6e43..bd15d6bf 100644 --- a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat index 7ead6c3d..cf4ee956 100644 --- a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat index 9ac3509c..399bd037 100644 --- a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat index b6fe2f63..f7769dbc 100644 --- a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formamide_TBE(FC).dat b/static/data/abs/formamide_TBE(FC).dat index cd99b65f..dff20513 100644 --- a/static/data/abs/formamide_TBE(FC).dat +++ b/static/data/abs/formamide_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formamide_TBE.dat b/static/data/abs/formamide_TBE.dat index 4fcd6471..51c71c98 100644 --- a/static/data/abs/formamide_TBE.dat +++ b/static/data/abs/formamide_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat index f688be83..3a8c4f7e 100644 --- a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat index 2cebca94..2e3c558d 100644 --- a/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_chloride_TBE(FC).dat b/static/data/abs/hydrogen_chloride_TBE(FC).dat index 76af8d00..7d39ffca 100644 --- a/static/data/abs/hydrogen_chloride_TBE(FC).dat +++ b/static/data/abs/hydrogen_chloride_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_chloride_TBE.dat b/static/data/abs/hydrogen_chloride_TBE.dat index d886210a..c18ce038 100644 --- a/static/data/abs/hydrogen_chloride_TBE.dat +++ b/static/data/abs/hydrogen_chloride_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat index c7f9ef9e..31436363 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat index 1b73e7d1..784c81f7 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat index cfaddcc6..10e97374 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat index 241166f1..8a5319ee 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat index 28d83317..9dcc187a 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat index 543bb2af..ee1fff44 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat index 60d335e4..ff1b79ba 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat index a7391688..efbf8810 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat index 7b9bbce4..3e411c70 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_sulfide_TBE(FC).dat b/static/data/abs/hydrogen_sulfide_TBE(FC).dat index 7bb07c2d..916dfdc0 100644 --- a/static/data/abs/hydrogen_sulfide_TBE(FC).dat +++ b/static/data/abs/hydrogen_sulfide_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_sulfide_TBE.dat b/static/data/abs/hydrogen_sulfide_TBE.dat index 5b307b63..8a004ccd 100644 --- a/static/data/abs/hydrogen_sulfide_TBE.dat +++ b/static/data/abs/hydrogen_sulfide_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat index 2a528739..1e170c1e 100644 --- a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat index 9260814c..d43aac3d 100644 --- a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat index a3935b04..f240d35d 100644 --- a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat b/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat index d563b4fa..47743e98 100644 --- a/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat index b2038820..d38ba7e6 100644 --- a/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat index ed98831b..2909abb0 100644 --- a/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat index 5dabe7f4..c3ab48c6 100644 --- a/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ketene_TBE(FC).dat b/static/data/abs/ketene_TBE(FC).dat index c27a8a66..6c72b341 100644 --- a/static/data/abs/ketene_TBE(FC).dat +++ b/static/data/abs/ketene_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ketene_TBE.dat b/static/data/abs/ketene_TBE.dat index af16e769..429d9d93 100644 --- a/static/data/abs/ketene_TBE.dat +++ b/static/data/abs/ketene_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat index bf080953..fbf91bf3 100644 --- a/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat index 2db49d77..f87406b4 100644 --- a/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat index 5d2ac690..057d2c43 100644 --- a/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat index 512320ec..0243d8f0 100644 --- a/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat index 937a6f7b..88eeaf10 100644 --- a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat index 796e16e8..273d16cb 100644 --- a/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat index 4c71870f..f334fdd2 100644 --- a/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methanimine_TBE(FC).dat b/static/data/abs/methanimine_TBE(FC).dat index de83c3c6..2fbaf549 100644 --- a/static/data/abs/methanimine_TBE(FC).dat +++ b/static/data/abs/methanimine_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methanimine_TBE.dat b/static/data/abs/methanimine_TBE.dat index 2a8d777d..6848213a 100644 --- a/static/data/abs/methanimine_TBE.dat +++ b/static/data/abs/methanimine_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat b/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat index 0727b64f..df779468 100644 --- a/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat b/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat index e27a512f..4d9486da 100644 --- a/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat index f8545623..897e1f06 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat index 8ce5044d..d3cf5a9b 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat index bf33b36e..09036bac 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat index 9e043315..dedc9c3d 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_TBE(FC).dat b/static/data/abs/nitrosomethane_TBE(FC).dat index 2c1a2a5b..0e20613a 100644 --- a/static/data/abs/nitrosomethane_TBE(FC).dat +++ b/static/data/abs/nitrosomethane_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_TBE.dat b/static/data/abs/nitrosomethane_TBE.dat index f51fcd71..f651bb68 100644 --- a/static/data/abs/nitrosomethane_TBE.dat +++ b/static/data/abs/nitrosomethane_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat index b9802dab..efa18bac 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat index 2d9ed58f..15307baa 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c1_TBE(FC).dat b/static/data/abs/streptocyanine-c1_TBE(FC).dat index 92f8d3a5..7d0660c1 100644 --- a/static/data/abs/streptocyanine-c1_TBE(FC).dat +++ b/static/data/abs/streptocyanine-c1_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c1_TBE.dat b/static/data/abs/streptocyanine-c1_TBE.dat index 9690660b..325800a2 100644 --- a/static/data/abs/streptocyanine-c1_TBE.dat +++ b/static/data/abs/streptocyanine-c1_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat index 595b6741..8e2801e1 100644 --- a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat index 90833fd1..c287aba5 100644 --- a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat index 9164d3f8..9d80c5fc 100644 --- a/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat index 11931da9..3ea51c85 100644 --- a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat index 5605ae6d..0167da89 100644 --- a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioformaldehyde_TBE(FC).dat b/static/data/abs/thioformaldehyde_TBE(FC).dat index 9ccb3ce2..9748392b 100644 --- a/static/data/abs/thioformaldehyde_TBE(FC).dat +++ b/static/data/abs/thioformaldehyde_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioformaldehyde_TBE.dat b/static/data/abs/thioformaldehyde_TBE.dat index 0285867c..dc9e2300 100644 --- a/static/data/abs/thioformaldehyde_TBE.dat +++ b/static/data/abs/thioformaldehyde_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat index 8968dd61..c4efdea5 100644 --- a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat index 9415537c..10c674c7 100644 --- a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/water_CC3_aug-cc-pVDZ.dat b/static/data/abs/water_CC3_aug-cc-pVDZ.dat index 76103f0a..06f5dbb7 100644 --- a/static/data/abs/water_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/water_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/water_CC3_aug-cc-pVQZ.dat b/static/data/abs/water_CC3_aug-cc-pVQZ.dat index 948bec33..5d061d8d 100644 --- a/static/data/abs/water_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/water_CC3_aug-cc-pVTZ.dat b/static/data/abs/water_CC3_aug-cc-pVTZ.dat index 2989821a..04dfd5f1 100644 --- a/static/data/abs/water_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/water_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat index d55fc8e4..75e302a4 100644 --- a/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat index 1555497b..92ad1f24 100644 --- a/static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/water_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat index 6e42fd6a..37ff42be 100644 --- a/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/water_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat index 8966b6a9..775235c4 100644 --- a/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/water_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat index 88537ad0..5d80e287 100644 --- a/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat index 90ac99f6..bd806f50 100644 --- a/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/water_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/water_exFCI_aug-cc-pVDZ.dat b/static/data/abs/water_exFCI_aug-cc-pVDZ.dat index b455de6e..c365822f 100644 --- a/static/data/abs/water_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/water_exFCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/water_exFCI_aug-cc-pVQZ.dat b/static/data/abs/water_exFCI_aug-cc-pVQZ.dat index 13bc976b..8ec0bd0a 100644 --- a/static/data/abs/water_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/water_exFCI_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/water_exFCI_aug-cc-pVTZ.dat b/static/data/abs/water_exFCI_aug-cc-pVTZ.dat index 684b1453..cff2b48c 100644 --- a/static/data/abs/water_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/water_exFCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat index c2d0a19f..763f46c8 100644 --- a/static/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat index 10caa8e9..852a1b8b 100644 --- a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat index b63f27ab..f487a6bb 100644 --- a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat index 472d7589..6c31203b 100644 --- a/static/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat index 325801d5..e0f4db58 100644 --- a/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/acetylene_TBE(FC).dat b/static/data/fluo/acetylene_TBE(FC).dat index d1d865a8..eaf0d2a7 100644 --- a/static/data/fluo/acetylene_TBE(FC).dat +++ b/static/data/fluo/acetylene_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/acetylene_TBE.dat b/static/data/fluo/acetylene_TBE.dat index f01b4c45..8302d914 100644 --- a/static/data/fluo/acetylene_TBE.dat +++ b/static/data/fluo/acetylene_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat index dc01e6d4..ffab3a73 100644 --- a/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat index ee8c8a7c..f7359a26 100644 --- a/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat index 3234e69d..7999e229 100644 --- a/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat index 8693f776..05422a94 100644 --- a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat index cab2e1c3..41d90f58 100644 --- a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat index 677b4108..7a580d64 100644 --- a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/diazomethane_TBE(FC).dat b/static/data/fluo/diazomethane_TBE(FC).dat index f258dcba..4e83f73a 100644 --- a/static/data/fluo/diazomethane_TBE(FC).dat +++ b/static/data/fluo/diazomethane_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/diazomethane_TBE.dat b/static/data/fluo/diazomethane_TBE.dat index 8d4fffed..001b738d 100644 --- a/static/data/fluo/diazomethane_TBE.dat +++ b/static/data/fluo/diazomethane_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat index b05d938d..45f163d3 100644 --- a/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat index 4d06b8a0..2fc777ab 100644 --- a/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat index 60c97f63..1ae4dc5a 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat index ef77cb2a..603c63cf 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat index 2a72c1e2..b6fa276c 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat index 7494fbb4..8ffc4bb1 100644 --- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat index a5c09867..db5e3735 100644 --- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/formaldehyde_TBE(FC).dat b/static/data/fluo/formaldehyde_TBE(FC).dat index 771e6584..072e27b2 100644 --- a/static/data/fluo/formaldehyde_TBE(FC).dat +++ b/static/data/fluo/formaldehyde_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/formaldehyde_TBE.dat b/static/data/fluo/formaldehyde_TBE.dat index 0e8dd134..abde651a 100644 --- a/static/data/fluo/formaldehyde_TBE.dat +++ b/static/data/fluo/formaldehyde_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat index 65ee0346..31cedf72 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat index 007a1454..abc1131f 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat index 42155fb7..17de6749 100644 --- a/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat index 4fea8b8a..2ba53e8f 100644 --- a/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat index a7364b72..41cd0e9a 100644 --- a/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat index 85aa46f9..e4390ab6 100644 --- a/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/ketene_TBE(FC).dat b/static/data/fluo/ketene_TBE(FC).dat index 15d496e8..c0a7f4aa 100644 --- a/static/data/fluo/ketene_TBE(FC).dat +++ b/static/data/fluo/ketene_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/ketene_TBE.dat b/static/data/fluo/ketene_TBE.dat index c412e604..29ff6e83 100644 --- a/static/data/fluo/ketene_TBE.dat +++ b/static/data/fluo/ketene_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat index fc730b85..c58ec215 100644 --- a/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat index 4bfac589..56e4dc2b 100644 --- a/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat index 843f7ab5..d9f53ea5 100644 --- a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat index 36f33c53..eae523db 100644 --- a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat index 989e4431..1811d374 100644 --- a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat index 69aa1541..ff3acde6 100644 --- a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/nitrosomethane_TBE(FC).dat b/static/data/fluo/nitrosomethane_TBE(FC).dat index 66d2c0dd..1879207f 100644 --- a/static/data/fluo/nitrosomethane_TBE(FC).dat +++ b/static/data/fluo/nitrosomethane_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/nitrosomethane_TBE.dat b/static/data/fluo/nitrosomethane_TBE.dat index 1d92836f..aa7ccba8 100644 --- a/static/data/fluo/nitrosomethane_TBE.dat +++ b/static/data/fluo/nitrosomethane_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat index b6aca0a8..e631ddec 100644 --- a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat index 6ddbe3b0..7c29e00a 100644 --- a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat index 84b557ce..f75ba031 100644 --- a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat index 1c84a506..04e801d1 100644 --- a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat index 71b31bc3..c22a6b57 100644 --- a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat index 42b92ea6..b66fc3b1 100644 --- a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat index 9455a4f1..eff77062 100644 --- a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_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.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/thioformaldehyde_TBE(FC).dat b/static/data/fluo/thioformaldehyde_TBE(FC).dat index 33f08992..00b5d221 100644 --- a/static/data/fluo/thioformaldehyde_TBE(FC).dat +++ b/static/data/fluo/thioformaldehyde_TBE(FC).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/thioformaldehyde_TBE.dat b/static/data/fluo/thioformaldehyde_TBE.dat index a12e0ca2..0535c528 100644 --- a/static/data/fluo/thioformaldehyde_TBE.dat +++ b/static/data/fluo/thioformaldehyde_TBE.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat index b6ed64dc..c1aea521 100644 --- a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat index 2c18acfc..3f67ae3d 100644 --- a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe