diff --git a/static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat index 2d404520..47296f30 100644 --- a/static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe diff --git a/static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat index 6cceee9a..d3899933 100644 --- a/static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe diff --git a/static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat index ad4def13..43f7b847 100644 --- a/static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe diff --git a/static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat index be93f97c..a27d40b9 100644 --- a/static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe diff --git a/static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat index 33a3b2f2..6b4ecf24 100644 --- a/static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe diff --git a/static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat index c2924aad..00056915 100644 --- a/static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe diff --git a/static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat index 0fb40c4e..f6b8a10c 100644 --- a/static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe diff --git a/static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat index 836f9b91..c13e1995 100644 --- a/static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe diff --git a/static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat index 6b45c61a..48d94e56 100644 --- a/static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe diff --git a/static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat index ca38a111..fd453f71 100644 --- a/static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe diff --git a/static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat index b8ae2f23..c92fe9e4 100644 --- a/static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe diff --git a/static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 280360aa..03733089 100644 --- a/static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe diff --git a/static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 4eeb047b..f8c104e7 100644 --- a/static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe diff --git a/static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat index 83683b95..b2707ac5 100644 --- a/static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe diff --git a/static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat index ba08a1f3..d73c749f 100644 --- a/static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe diff --git a/static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat b/static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat index 00be810e..f9fc2825 100644 --- a/static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe diff --git a/static/data/structures/QUEST5/diazirine.xyz b/static/data/structures/QUEST5/diazirine.xyz new file mode 100644 index 00000000..f5377ba3 --- /dev/null +++ b/static/data/structures/QUEST5/diazirine.xyz @@ -0,0 +1,7 @@ +5 +Diazirine,^1A_1,CC3,aug-cc-pVTZ +C 0.0000000000 0.0000000000 -0.1412696719 +H 0.0000000000 0.9307745323 -0.6806090886 +H 0.0000000000 -0.9307745323 -0.6806090886 +N 0.6141530166 0.0000000000 1.2022006973 +N -0.6141530166 0.0000000000 1.2022006973 \ No newline at end of file