diff --git a/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat index 348399a9..37b57497 100644 --- a/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat index 8b5e6051..5f8796de 100644 --- a/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat index 7f987e7c..baa4d47a 100644 --- a/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat index 942800c1..0bdf13db 100644 --- a/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat index 3a3f515d..05ba86bc 100644 --- a/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat index ee4e35a0..9f16438a 100644 --- a/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat index 4b168b38..94619e80 100644 --- a/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat index 18db3576..79692af3 100644 --- a/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat index 3d1778b2..1342f54c 100644 --- a/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index cc916ab2..b8f72db3 100644 --- a/static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat index 0ffac46f..f75bd7af 100644 --- a/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat index 9908810b..9d4188b1 100644 --- a/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat index d30b0b6b..f22e26c6 100644 --- a/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat index 2ead875e..b632a046 100644 --- a/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat index 81e86f49..afe1159d 100644 --- a/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat index b8c5027f..a0479cca 100644 --- a/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat index 1179fa86..9a6a3a8b 100644 --- a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat index 341ae124..d37c564b 100644 --- a/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat index 3f0c7785..1f7a3d93 100644 --- a/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat index c2608a4b..538bbbe5 100644 --- a/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat index e635722a..d7a597c5 100644 --- a/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat index adfa4eae..fd8c39c7 100644 --- a/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 80fa2e6f..31492aec 100644 --- a/static/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index ff61225c..30c4446a 100644 --- a/static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat index 6737b221..e5da7edf 100644 --- a/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat index 2079425c..13a1c36f 100644 --- a/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat index cd5da772..a31aeef4 100644 --- a/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat index b1272ea8..d7052586 100644 --- a/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat index b22a751a..78eaac77 100644 --- a/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat index f93e2ea6..802e7bf8 100644 --- a/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat index c6066341..b6d3207d 100644 --- a/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat index 14b7ceef..c90363c2 100644 --- a/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat index a0a4403a..cc4ac062 100644 --- a/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat index 22be211d..bf7452ea 100644 --- a/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat index 3009b6aa..e6ae13b4 100644 --- a/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat index eb013d0a..821d6ed9 100644 --- a/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat index 8e25954c..d99de226 100644 --- a/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat index 994e2d9e..f2473036 100644 --- a/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 7bc6ad26..0fcd87b9 100644 --- a/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 37535418..dcbffc7d 100644 --- a/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat index cebb1085..78542b07 100644 --- a/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat index d9c9233f..9231cd60 100644 --- a/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat index 8f829f5c..ab8c41c7 100644 --- a/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat index f781f8c2..6410f484 100644 --- a/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat index 96f20ab4..90c168d1 100644 --- a/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat index 9c0c5809..71fe4af6 100644 --- a/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat index 25bb58f1..51e2692d 100644 --- a/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat index 853639d0..ac88668b 100644 --- a/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat index 9f6063aa..63529bc1 100644 --- a/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat index 650e6360..8e1076f4 100644 --- a/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat index 9c62a13b..782b3058 100644 --- a/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat index c0b3192e..b8f802c2 100644 --- a/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat index 46b2a84a..846f88b7 100644 --- a/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat index d939edd6..071ba2cc 100644 --- a/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 4031477f..481ca947 100644 --- a/static/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index a0708781..ad4d74fd 100644 --- a/static/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat index 7ce4c515..7da1e476 100644 --- a/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat index 2b5295e8..3f0d2943 100644 --- a/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat index e07bca4d..96016190 100644 --- a/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat index e2f6378b..4b144826 100644 --- a/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat index c578a809..c0f8a7fb 100644 --- a/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat index 96e8bcc1..194dca7e 100644 --- a/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat index ab112b86..f858b505 100644 --- a/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat index 2a039ce4..55df42d6 100644 --- a/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat index 057af374..49685cd2 100644 --- a/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat index 0e2315b2..d9c51155 100644 --- a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat index bf3ba578..61b831aa 100644 --- a/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat index 9aa54313..c20dab6b 100644 --- a/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat index f1eda911..c2c874fa 100644 --- a/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat index 8d9120aa..ce6828a7 100644 --- a/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 1ba3bea8..ffdd89f4 100644 --- a/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 1e1de846..245a07d9 100644 --- a/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat index fd14fa5d..410829b5 100644 --- a/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat index 69352fc5..96c9bd50 100644 --- a/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat index e7f0b208..539dd029 100644 --- a/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat index 51da2d8e..8f9faaf9 100644 --- a/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat index df7f4e55..5a942b4a 100644 --- a/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat index 35372983..3801ea66 100644 --- a/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat index ae1e3841..ba67854d 100644 --- a/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat index 0927781e..9dbbdf25 100644 --- a/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat index aedf49b0..54705fb7 100644 --- a/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat index ec715222..90aad0fa 100644 --- a/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat index fe509519..c54c9eb2 100644 --- a/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat index 76b13235..89e4b893 100644 --- a/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat index eba599e0..ba09887b 100644 --- a/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat index 7e810d7c..25a7951d 100644 --- a/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 6e5e5ead..be8eda8d 100644 --- a/static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index e4eef0b4..09f6aeac 100644 --- a/static/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat index 54d73751..43f8d38f 100644 --- a/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat index f6762b08..b5552ef9 100644 --- a/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat index a5222481..24a574f6 100644 --- a/static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat index df59f86b..1156134d 100644 --- a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat index 4f8f5949..f4ee8f0c 100644 --- a/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat index 6db77701..380da9e7 100644 --- a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat index caf44a79..c05d11a5 100644 --- a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat index 47c61706..421ab65f 100644 --- a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat index cbea25d4..04a9dfb5 100644 --- a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat index 43052570..dd2c7087 100644 --- a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat index a0ff6d2b..5daeaf61 100644 --- a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat index 80b93b0f..937e615a 100644 --- a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat index 6c3adb56..12e7ffd3 100644 --- a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat index 08acecdf..cb6f3ca4 100644 --- a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 30cfbda3..7da90403 100644 --- a/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 193e42f4..8efb76d3 100644 --- a/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat index b4c57833..3dd01c98 100644 --- a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat index 4cebe03e..5ca4a7cc 100644 --- a/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat index 20ddcdd5..6044eb46 100644 --- a/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat index 987124be..a159d7be 100644 --- a/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat index a2545056..2bce2620 100644 --- a/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat index 02125128..20411d2d 100644 --- a/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat index 6b85864c..a91d2d4f 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat index bb29efed..33dbdd02 100644 --- a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat index 5b73ed60..b465bdd9 100644 --- a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat index d4ecca9c..236f5264 100644 --- a/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat index 7d1dc236..58b5dd60 100644 --- a/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat index cc093aa2..1b101e92 100644 --- a/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat index 5f115b96..697ffdc6 100644 --- a/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index a4db47c0..8554cd72 100644 --- a/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index c7de6f17..95342f93 100644 --- a/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat index dadaeadf..5cdea93c 100644 --- a/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat index 5acc7bd1..f7efed23 100644 --- a/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat index 6c9db60c..47f77a83 100644 --- a/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat index 751af110..b2dfa42b 100644 --- a/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat index bf276da1..a32a0010 100644 --- a/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat index 08f037fb..1855e6ee 100644 --- a/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat index 7e829c88..ffed0a93 100644 --- a/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat index 76085687..01147027 100644 --- a/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat index aae5b7eb..355c17db 100644 --- a/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat index 43c91758..1ca76ed3 100644 --- a/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat index 7a0386fa..325ef771 100644 --- a/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat index b1d24335..45fdf416 100644 --- a/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat index 068e8767..b0147560 100644 --- a/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat index 4ba9406e..e090f75c 100644 --- a/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index fd60d71c..8ab806a9 100644 --- a/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index f05bd52c..d4232beb 100644 --- a/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat index 943d4677..dddc024f 100644 --- a/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat index fa862966..41f241a5 100644 --- a/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat index 320198f1..bdab1e2a 100644 --- a/static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat index bc353991..db839cb7 100644 --- a/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat index 011d5a66..80fbc0ed 100644 --- a/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat index 89cdf366..5af8ee67 100644 --- a/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat index fb3662fb..f2d80609 100644 --- a/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat index b9c75fd2..0dd4c3f8 100644 --- a/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat index df6f7010..397e4ca6 100644 --- a/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat index 199ea579..3a291771 100644 --- a/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat index 7147462b..2d8e5afa 100644 --- a/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat index 73f349cc..6b9d2174 100644 --- a/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat index 71028be3..3433f2e7 100644 --- a/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat index 823f23cb..9bb803ba 100644 --- a/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 191b5d15..832e2263 100644 --- a/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 602d1b9a..b70854fd 100644 --- a/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat index 407184b9..b55a3852 100644 --- a/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat index e9cf6aac..3b7f201d 100644 --- a/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat index 32df32f1..962d1ea5 100644 --- a/static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat index 8b087c47..f3c24a59 100644 --- a/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat index 385aa7d7..ce63fe9a 100644 --- a/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat index fc491dff..c802b9fb 100644 --- a/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat index 2b7ecfea..4c6a2cce 100644 --- a/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat index 7b1c4883..40495c55 100644 --- a/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat index 256dc9e4..cfd7d78e 100644 --- a/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat index 02474f4b..535f9d18 100644 --- a/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat index 18dd724e..cc5d2f3f 100644 --- a/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat index ba6c4262..46a79a6f 100644 --- a/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat index 8ecd9791..fa949009 100644 --- a/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat index afe5db96..c3b84c93 100644 --- a/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 032e0f1b..4eaedf2c 100644 --- a/static/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 1bc1e2b4..2e75b2c0 100644 --- a/static/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat index 8bf7d9a0..9123c846 100644 --- a/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat index ea978322..bc46fbe1 100644 --- a/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat index ad044f9f..f7ffe71b 100644 --- a/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe