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 37b57497..5e87533e 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 @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 5f8796de..d5e76050 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 @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 baa4d47a..ba01ef9b 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 @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 0bdf13db..fd86b560 100644 --- a/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 05ba86bc..8832f2f8 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 @@ -3,7 +3,7 @@ # code : # method : CCCSDT-3,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 9f16438a..25633a83 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 @@ -3,7 +3,7 @@ # code : # method : CCSD(2),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 94619e80..d5665e20 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 @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 79692af3..942f5a70 100644 --- a/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 1342f54c..74db0e10 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 @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 b8f72db3..448a95ed 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 @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 f75bd7af..feaed6a0 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 @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 9d4188b1..5f5d8eaf 100644 --- a/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 f22e26c6..704be870 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 @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 b632a046..76fe53e0 100644 --- a/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 afe1159d..2e9fa008 100644 --- a/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 a0479cca..68fee915 100644 --- a/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 9a6a3a8b..6419793f 100644 --- a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 d37c564b..92355ee5 100644 --- a/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 1f7a3d93..9cb692f1 100644 --- a/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 538bbbe5..875be008 100644 --- a/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 d7a597c5..b2e1f9ae 100644 --- a/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 fd8c39c7..be50d4b0 100644 --- a/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 31492aec..b7b5b15a 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 @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 30c4446a..ae8cd102 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 @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 e5da7edf..9df30f9b 100644 --- a/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 13a1c36f..1ebe3f2d 100644 --- a/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 a31aeef4..7f873735 100644 --- a/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 d7052586..8eadd07f 100644 --- a/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 78eaac77..fe46168a 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 @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 802e7bf8..31c56461 100644 --- a/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 b6d3207d..c0ab9817 100644 --- a/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 c90363c2..9cc02813 100644 --- a/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 cc4ac062..94d504b9 100644 --- a/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 bf7452ea..6ac064c3 100644 --- a/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 e6ae13b4..9b17ffb7 100644 --- a/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 821d6ed9..ca3ba38e 100644 --- a/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 d99de226..856ff634 100644 --- a/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 f2473036..80e8c94a 100644 --- a/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 0fcd87b9..a9dad3ec 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 @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 dcbffc7d..bb106299 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 @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 78542b07..fc5daf08 100644 --- a/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 9231cd60..7ce0688f 100644 --- a/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 ab8c41c7..74c1e3e8 100644 --- a/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 6410f484..f35fef2e 100644 --- a/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 90c168d1..678eebd4 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 @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 71fe4af6..3d4c9a54 100644 --- a/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 51e2692d..c96a6b95 100644 --- a/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 ac88668b..d86eff96 100644 --- a/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 63529bc1..de408994 100644 --- a/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 8e1076f4..bd0cdc64 100644 --- a/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 782b3058..b030b94c 100644 --- a/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 b8f802c2..f151ff6d 100644 --- a/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 846f88b7..4ae7fdb8 100644 --- a/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 071ba2cc..0ffb230f 100644 --- a/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 481ca947..5e1ba629 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 @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 ad4d74fd..2c86e57e 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 @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 7da1e476..6d3f5e07 100644 --- a/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 3f0d2943..c3783a3c 100644 --- a/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 96016190..efe866e3 100644 --- a/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 4b144826..b017be80 100644 --- a/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 c0f8a7fb..49b32cd0 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 @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 194dca7e..ae4d9eba 100644 --- a/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 f858b505..9e0e57e3 100644 --- a/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 55df42d6..85ec2412 100644 --- a/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 49685cd2..9440bfb7 100644 --- a/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 d9c51155..ab3a7fe3 100644 --- a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 61b831aa..a714937b 100644 --- a/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 c20dab6b..c97eaec9 100644 --- a/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 c2c874fa..5ade0989 100644 --- a/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 ce6828a7..acafc88d 100644 --- a/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 ffdd89f4..fbcbac3d 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 @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 245a07d9..40c2fc7a 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 @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 410829b5..b548a093 100644 --- a/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 96c9bd50..7ae540e7 100644 --- a/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 539dd029..2b3b85cd 100644 --- a/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 8f9faaf9..e7029ac3 100644 --- a/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 5a942b4a..b8c5972d 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 @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 3801ea66..53e59463 100644 --- a/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 ba67854d..bf29ef6a 100644 --- a/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 9dbbdf25..ae1ffe40 100644 --- a/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 54705fb7..072d19db 100644 --- a/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 90aad0fa..2dfe4e38 100644 --- a/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 c54c9eb2..2d5edb85 100644 --- a/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 89e4b893..58eeb74d 100644 --- a/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 ba09887b..45b9eb19 100644 --- a/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 25a7951d..7db10977 100644 --- a/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 be8eda8d..f9cc8d16 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 @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 09f6aeac..0597d153 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 @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 43f8d38f..c01e9e4b 100644 --- a/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 b5552ef9..d6aea8c3 100644 --- a/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 24a574f6..d055247a 100644 --- a/static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 1156134d..fd0c5d33 100644 --- a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 f4ee8f0c..ca2739fe 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 @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 380da9e7..45c2adf7 100644 --- a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 c05d11a5..c2f66fee 100644 --- a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 421ab65f..9031d6ef 100644 --- a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 04a9dfb5..8b781c6a 100644 --- a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCCSDT-3,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 dd2c7087..ebc0e132 100644 --- a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD(2),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 5daeaf61..1592b608 100644 --- a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 937e615a..41ebae8d 100644 --- a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 12e7ffd3..9cea7176 100644 --- a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 cb6f3ca4..36c70563 100644 --- a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 7da90403..edd46181 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 @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 8efb76d3..caa343c6 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 @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 3dd01c98..0d0a02d0 100644 --- a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 5ca4a7cc..3a941d99 100644 --- a/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 6044eb46..8b6e788a 100644 --- a/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 a159d7be..744d045b 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 @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 2bce2620..a5fe1efe 100644 --- a/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 20411d2d..a9156577 100644 --- a/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 a91d2d4f..97477b8d 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 33dbdd02..126f1ac0 100644 --- a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 b465bdd9..44f95152 100644 --- a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 236f5264..19fd5413 100644 --- a/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 58b5dd60..e7b218b9 100644 --- a/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 1b101e92..18154387 100644 --- a/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 697ffdc6..3cfbfb19 100644 --- a/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 8554cd72..5cee6239 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 @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 95342f93..dc250023 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 @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 5cdea93c..1e0e9e2f 100644 --- a/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 f7efed23..a4de7ec0 100644 --- a/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 47f77a83..e5514891 100644 --- a/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 b2dfa42b..e3bf8b8e 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 @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 a32a0010..6cb7b7b5 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 @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 1855e6ee..7a817775 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 @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 ffed0a93..948bdc62 100644 --- a/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 01147027..95f1d4d0 100644 --- a/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 355c17db..20101de4 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 @@ -3,7 +3,7 @@ # code : # method : CCCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 1ca76ed3..7062df62 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 @@ -3,7 +3,7 @@ # code : # method : CCSD(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 325ef771..8df6a7b1 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 @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 45fdf416..49938d1e 100644 --- a/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 b0147560..5c69d6cf 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 @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 e090f75c..580c00b9 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 @@ -3,7 +3,7 @@ # code : # method : SCS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 8ab806a9..b06affc1 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 @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 d4232beb..bad6b99c 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 @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 dddc024f..b70682e3 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 @@ -3,7 +3,7 @@ # code : # method : SOS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 41f241a5..5d00f361 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 @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 bdab1e2a..de2d409b 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 @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 db839cb7..e5455de5 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 @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 80fbc0ed..84d5d195 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 @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 5af8ee67..fa08fb27 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 @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 f2d80609..9d3bb71a 100644 --- a/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 0dd4c3f8..293d2bb6 100644 --- a/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 397e4ca6..449561d3 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 @@ -3,7 +3,7 @@ # code : # method : CCCSDT-3,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 3a291771..ea2ebbca 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 @@ -3,7 +3,7 @@ # code : # method : CCSD(2),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 2d8e5afa..2c667a36 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 @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 6b9d2174..64469c93 100644 --- a/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 3433f2e7..5caa9480 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 @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 9bb803ba..e6ff5398 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 @@ -3,7 +3,7 @@ # code : # method : SCS-CC2,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 832e2263..1928bcdf 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 @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 b70854fd..bf8c69f0 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 @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 b55a3852..9c6d4859 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 @@ -3,7 +3,7 @@ # code : # method : SOS-CC2,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 3b7f201d..64fe6e6a 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 @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 962d1ea5..47b4027a 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 @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 f3c24a59..e8dda653 100644 --- a/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 ce63fe9a..dd32f70a 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 @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 c802b9fb..f3712b0d 100644 --- a/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 4c6a2cce..d1e1e4d9 100644 --- a/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 40495c55..21da5c17 100644 --- a/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 cfd7d78e..bd10e4d0 100644 --- a/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 535f9d18..ea57040c 100644 --- a/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 cc5d2f3f..a21fa52f 100644 --- a/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 46a79a6f..62b105c9 100644 --- a/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 fa949009..9a4b96ed 100644 --- a/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 c3b84c93..decbfbd3 100644 --- a/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 4eaedf2c..90b7c90a 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 @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 2e75b2c0..84259480 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 @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 9123c846..dd8e1ee8 100644 --- a/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 bc46fbe1..d70a4e67 100644 --- a/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # 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 f7ffe71b..507f3573 100644 --- a/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/publis/index.yaml b/static/data/publis/index.yaml index c572bd26..235d2b68 100644 --- a/static/data/publis/index.yaml +++ b/static/data/publis/index.yaml @@ -7,5 +7,7 @@ sets: - 10.1021/acs.jctc.9b01216 QUEST#4: - 10.1021/acs.jctc.0c00227 + QUEST#5: + - QUEST5-1 others: - 10.1021/acs.jpclett.0c00014