diff --git a/static/data/abs/acetaldehyde_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCCSDT-3_aug-cc-pVTZ.dat index cd0b07f1..9b2e587e 100644 --- a/static/data/abs/acetaldehyde_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acetaldehyde_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSD(2)_aug-cc-pVTZ.dat index 3a7e60a5..f6af01e9 100644 --- a/static/data/abs/acetaldehyde_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acetaldehyde_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_SCS-CC2_aug-cc-pVTZ.dat index 62428352..bfcb8647 100644 --- a/static/data/abs/acetaldehyde_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acetaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 5b64968f..37f254bb 100644 --- a/static/data/abs/acetaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acetaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 5eeeb198..031763cc 100644 --- a/static/data/abs/acetaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acetaldehyde_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_SOS-CC2_aug-cc-pVTZ.dat index dbeb644f..41126ce2 100644 --- a/static/data/abs/acetaldehyde_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acetone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCCSDT-3_aug-cc-pVTZ.dat index b71f39dc..3eae190c 100644 --- a/static/data/abs/acetone_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acetone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSD(2)_aug-cc-pVTZ.dat index 8b2f74ab..13381748 100644 --- a/static/data/abs/acetone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acetone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/acetone_SCS-CC2_aug-cc-pVTZ.dat index 3b984bf4..17263cfa 100644 --- a/static/data/abs/acetone_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/acetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 27da7efd..170daabc 100644 --- a/static/data/abs/acetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/acetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index f7a56d12..dca510de 100644 --- a/static/data/abs/acetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acetone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/acetone_SOS-CC2_aug-cc-pVTZ.dat index f63558e7..92fa32bf 100644 --- a/static/data/abs/acetone_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acetylene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCCSDT-3_aug-cc-pVTZ.dat index 0495dd61..93b2e14c 100644 --- a/static/data/abs/acetylene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acetylene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSD(2)_aug-cc-pVTZ.dat index 6d9b140e..6a593e1d 100644 --- a/static/data/abs/acetylene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acetylene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/acetylene_SCS-CC2_aug-cc-pVTZ.dat index 7dae36c1..3baae4b3 100644 --- a/static/data/abs/acetylene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index de4da031..5b340d91 100644 --- a/static/data/abs/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 73f71549..d6cf03fa 100644 --- a/static/data/abs/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acetylene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/acetylene_SOS-CC2_aug-cc-pVTZ.dat index 9b40994a..96ba018c 100644 --- a/static/data/abs/acetylene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acrolein_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCCSDT-3_aug-cc-pVTZ.dat index 2d2669ab..4e6400ea 100644 --- a/static/data/abs/acrolein_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acrolein_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSD(2)_aug-cc-pVTZ.dat index fe7121e9..1099ca25 100644 --- a/static/data/abs/acrolein_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acrolein_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_SCS-CC2_aug-cc-pVTZ.dat index 269afab4..4568c503 100644 --- a/static/data/abs/acrolein_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/acrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 88ba48ef..083dc6c3 100644 --- a/static/data/abs/acrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/acrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index cac4e734..62351ca6 100644 --- a/static/data/abs/acrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/acrolein_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_SOS-CC2_aug-cc-pVTZ.dat index 24ab2d0d..14c56bec 100644 --- a/static/data/abs/acrolein_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ammonia_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCCSDT-3_aug-cc-pVTZ.dat index 6721c6ac..8acbaf02 100644 --- a/static/data/abs/ammonia_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ammonia_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSD(2)_aug-cc-pVTZ.dat index 81205435..49ec866a 100644 --- a/static/data/abs/ammonia_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ammonia_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/ammonia_SCS-CC2_aug-cc-pVTZ.dat index a1e694cc..f2c84cfd 100644 --- a/static/data/abs/ammonia_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ammonia_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/ammonia_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index c8048ecf..97bb9546 100644 --- a/static/data/abs/ammonia_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ammonia_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/ammonia_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 69453801..5757bf1a 100644 --- a/static/data/abs/ammonia_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ammonia_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/ammonia_SOS-CC2_aug-cc-pVTZ.dat index 096e9d76..8a2974e8 100644 --- a/static/data/abs/ammonia_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/benzene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCCSDT-3_aug-cc-pVTZ.dat index cd7440e5..d224aac3 100644 --- a/static/data/abs/benzene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/benzene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSD(2)_aug-cc-pVTZ.dat index 25de25c0..713826ea 100644 --- a/static/data/abs/benzene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/benzene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzene_SCS-CC2_aug-cc-pVTZ.dat index 920d8e80..6f3304ef 100644 --- a/static/data/abs/benzene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/benzene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/benzene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index ef7681f9..ab978c37 100644 --- a/static/data/abs/benzene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/benzene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/benzene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 68d3c2d4..c7cbde03 100644 --- a/static/data/abs/benzene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/benzene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzene_SOS-CC2_aug-cc-pVTZ.dat index 8d20a593..0cf81d3d 100644 --- a/static/data/abs/benzene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/butadiene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCCSDT-3_aug-cc-pVTZ.dat index 7534d5d5..1eee3132 100644 --- a/static/data/abs/butadiene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/butadiene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSD(2)_aug-cc-pVTZ.dat index 0ff002b2..03fed1f3 100644 --- a/static/data/abs/butadiene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ.dat index d1500f36..321e0382 100644 --- a/static/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/butadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/butadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index ef95ccd6..e2fd4d2f 100644 --- a/static/data/abs/butadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index c7e26c2f..fed71bc2 100644 --- a/static/data/abs/butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ.dat index c0fa140c..e2b36be0 100644 --- a/static/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/carbon_monoxide_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCCSDT-3_aug-cc-pVTZ.dat index 44dbbca0..571fb3b2 100644 --- a/static/data/abs/carbon_monoxide_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/carbon_monoxide_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSD(2)_aug-cc-pVTZ.dat index 4967de82..8d2e5bb3 100644 --- a/static/data/abs/carbon_monoxide_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/carbon_monoxide_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_SCS-CC2_aug-cc-pVTZ.dat index 8791d288..7c37c4a6 100644 --- a/static/data/abs/carbon_monoxide_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/carbon_monoxide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 020fd3bc..7374566b 100644 --- a/static/data/abs/carbon_monoxide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/carbon_monoxide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 985e99b1..d81881c8 100644 --- a/static/data/abs/carbon_monoxide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/carbon_monoxide_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_SOS-CC2_aug-cc-pVTZ.dat index 18541594..ed59c960 100644 --- a/static/data/abs/carbon_monoxide_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/carbonylfluoride_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCCSDT-3_aug-cc-pVTZ.dat index 6f4bc070..b9980291 100644 --- a/static/data/abs/carbonylfluoride_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/carbonylfluoride_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSD(2)_aug-cc-pVTZ.dat index e5a855a5..464e7880 100644 --- a/static/data/abs/carbonylfluoride_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/carbonylfluoride_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SCS-CC2_aug-cc-pVTZ.dat index 3715c608..79fdadc7 100644 --- a/static/data/abs/carbonylfluoride_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/carbonylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 8203cdd0..d8739893 100644 --- a/static/data/abs/carbonylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/carbonylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index f4957654..9b0f9ca7 100644 --- a/static/data/abs/carbonylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/carbonylfluoride_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-CC2_aug-cc-pVTZ.dat index 9b903c64..c879f641 100644 --- a/static/data/abs/carbonylfluoride_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ccl2_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCCSDT-3_aug-cc-pVTZ.dat index efff80ee..5aa61060 100644 --- a/static/data/abs/ccl2_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ccl2_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSD(2)_aug-cc-pVTZ.dat index 081bfdff..f4bd69ec 100644 --- a/static/data/abs/ccl2_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ccl2_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SCS-CC2_aug-cc-pVTZ.dat index 85445aa2..a844f698 100644 --- a/static/data/abs/ccl2_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ccl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 954fdbc4..aa2faf0c 100644 --- a/static/data/abs/ccl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ccl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index cab15d05..d5687158 100644 --- a/static/data/abs/ccl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ccl2_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-CC2_aug-cc-pVTZ.dat index 49804f05..5b735646 100644 --- a/static/data/abs/ccl2_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cclf_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCCSDT-3_aug-cc-pVTZ.dat index 2f735f8c..5059b6a3 100644 --- a/static/data/abs/cclf_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cclf_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSD(2)_aug-cc-pVTZ.dat index 4a8844dc..a9f84170 100644 --- a/static/data/abs/cclf_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cclf_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cclf_SCS-CC2_aug-cc-pVTZ.dat index 82052a50..ca7d66da 100644 --- a/static/data/abs/cclf_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cclf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 33cb1c8c..a36ceb92 100644 --- a/static/data/abs/cclf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cclf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 1153a502..cf000b4a 100644 --- a/static/data/abs/cclf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cclf_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-CC2_aug-cc-pVTZ.dat index 043ace02..a306bc0d 100644 --- a/static/data/abs/cclf_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cf2_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCCSDT-3_aug-cc-pVTZ.dat index f55282de..9173bc9b 100644 --- a/static/data/abs/cf2_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cf2_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSD(2)_aug-cc-pVTZ.dat index d30ff1f7..6e20b272 100644 --- a/static/data/abs/cf2_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cf2_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cf2_SCS-CC2_aug-cc-pVTZ.dat index b30c4f89..06130f87 100644 --- a/static/data/abs/cf2_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cf2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index f91a3cc0..9cb38c62 100644 --- a/static/data/abs/cf2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cf2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index f05540b1..ea3ec27e 100644 --- a/static/data/abs/cf2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cf2_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-CC2_aug-cc-pVTZ.dat index 0fb090fa..72827461 100644 --- a/static/data/abs/cf2_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyanoacetylene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCCSDT-3_aug-cc-pVTZ.dat index 8bf6f97e..b1817d7d 100644 --- a/static/data/abs/cyanoacetylene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyanoacetylene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSD(2)_aug-cc-pVTZ.dat index 9f6420e3..4335886d 100644 --- a/static/data/abs/cyanoacetylene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat index 7a87acd1..23155132 100644 --- a/static/data/abs/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 939c250c..f1ee166a 100644 --- a/static/data/abs/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 71e63885..39aa5db7 100644 --- a/static/data/abs/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat index 3f4914d9..898884b8 100644 --- a/static/data/abs/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyanoformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat index 37a0df9b..d9607142 100644 --- a/static/data/abs/cyanoformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyanoformaldehyde_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSD(2)_aug-cc-pVTZ.dat index 1c153838..54107db5 100644 --- a/static/data/abs/cyanoformaldehyde_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyanoformaldehyde_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_SCS-CC2_aug-cc-pVTZ.dat index 89f0852d..00ebd64c 100644 --- a/static/data/abs/cyanoformaldehyde_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyanoformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 4377caac..e2a42182 100644 --- a/static/data/abs/cyanoformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyanoformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 18be6943..8a2c7ab6 100644 --- a/static/data/abs/cyanoformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyanoformaldehyde_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_SOS-CC2_aug-cc-pVTZ.dat index d7ba9b47..c0bc5292 100644 --- a/static/data/abs/cyanoformaldehyde_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyanogen_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCCSDT-3_aug-cc-pVTZ.dat index 8c14e4b6..3cc89a4a 100644 --- a/static/data/abs/cyanogen_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyanogen_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSD(2)_aug-cc-pVTZ.dat index 48d7d0c9..af4e678c 100644 --- a/static/data/abs/cyanogen_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyanogen_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_SCS-CC2_aug-cc-pVTZ.dat index 27fa5e08..ea821158 100644 --- a/static/data/abs/cyanogen_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index b818101c..139f939f 100644 --- a/static/data/abs/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 0ab3426c..81eac69d 100644 --- a/static/data/abs/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyanogen_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_SOS-CC2_aug-cc-pVTZ.dat index 0e842a62..5ca97825 100644 --- a/static/data/abs/cyanogen_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopentadiene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCCSDT-3_aug-cc-pVTZ.dat index bc45c484..be0f0a20 100644 --- a/static/data/abs/cyclopentadiene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopentadiene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSD(2)_aug-cc-pVTZ.dat index 77cfa67b..1157f6ea 100644 --- a/static/data/abs/cyclopentadiene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopentadiene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_SCS-CC2_aug-cc-pVTZ.dat index 444e8ba4..6941a21f 100644 --- a/static/data/abs/cyclopentadiene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopentadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 4c71a117..61378d24 100644 --- a/static/data/abs/cyclopentadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopentadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 6d8200b7..0ca7da36 100644 --- a/static/data/abs/cyclopentadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopentadiene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_SOS-CC2_aug-cc-pVTZ.dat index d2a31c06..64800cc3 100644 --- a/static/data/abs/cyclopentadiene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopropene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCCSDT-3_aug-cc-pVTZ.dat index 8cd6a120..cbe46f21 100644 --- a/static/data/abs/cyclopropene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopropene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSD(2)_aug-cc-pVTZ.dat index 9d350545..7b3519fd 100644 --- a/static/data/abs/cyclopropene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopropene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_SCS-CC2_aug-cc-pVTZ.dat index 84ee8896..ded4b2b0 100644 --- a/static/data/abs/cyclopropene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 1a231a12..a45aa4bb 100644 --- a/static/data/abs/cyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index ac721991..339c82b7 100644 --- a/static/data/abs/cyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopropene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_SOS-CC2_aug-cc-pVTZ.dat index 0fa457ae..75623b2e 100644 --- a/static/data/abs/cyclopropene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopropenethione_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCCSDT-3_aug-cc-pVTZ.dat index ad89c77a..0cb15821 100644 --- a/static/data/abs/cyclopropenethione_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopropenethione_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSD(2)_aug-cc-pVTZ.dat index 591e3c27..78c3d59b 100644 --- a/static/data/abs/cyclopropenethione_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopropenethione_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_SCS-CC2_aug-cc-pVTZ.dat index 60290e98..7a6b1eaa 100644 --- a/static/data/abs/cyclopropenethione_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopropenethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 45beb66a..f5a453d6 100644 --- a/static/data/abs/cyclopropenethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopropenethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index fc412efc..ba968b3a 100644 --- a/static/data/abs/cyclopropenethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopropenethione_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_SOS-CC2_aug-cc-pVTZ.dat index 43dd4beb..6e02f559 100644 --- a/static/data/abs/cyclopropenethione_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopropenone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCCSDT-3_aug-cc-pVTZ.dat index 6f8ff460..662f8250 100644 --- a/static/data/abs/cyclopropenone_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopropenone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSD(2)_aug-cc-pVTZ.dat index a90fb40f..4a98876b 100644 --- a/static/data/abs/cyclopropenone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopropenone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_SCS-CC2_aug-cc-pVTZ.dat index d9afb275..417dc6e4 100644 --- a/static/data/abs/cyclopropenone_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopropenone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index f4a9fc64..8da3bf82 100644 --- a/static/data/abs/cyclopropenone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopropenone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 8b5e48ab..8131bab2 100644 --- a/static/data/abs/cyclopropenone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/cyclopropenone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_SOS-CC2_aug-cc-pVTZ.dat index 929c1b9f..236aff43 100644 --- a/static/data/abs/cyclopropenone_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/diacetylene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCCSDT-3_aug-cc-pVTZ.dat index 54f65998..47537264 100644 --- a/static/data/abs/diacetylene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/diacetylene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSD(2)_aug-cc-pVTZ.dat index 1a4dd0c5..d72a302a 100644 --- a/static/data/abs/diacetylene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/diacetylene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_SCS-CC2_aug-cc-pVTZ.dat index 0fcf9250..42c5b336 100644 --- a/static/data/abs/diacetylene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/diacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 8f7ae7b8..c9093367 100644 --- a/static/data/abs/diacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/diacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 094b5524..f11a0c56 100644 --- a/static/data/abs/diacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/diacetylene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_SOS-CC2_aug-cc-pVTZ.dat index f238e9f9..6c78277c 100644 --- a/static/data/abs/diacetylene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/diazomethane_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCCSDT-3_aug-cc-pVTZ.dat index f66616d6..e2ac278f 100644 --- a/static/data/abs/diazomethane_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/diazomethane_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCSD(2)_aug-cc-pVTZ.dat index eae7a349..0552bd20 100644 --- a/static/data/abs/diazomethane_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/diazomethane_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_SCS-CC2_aug-cc-pVTZ.dat index ac3fc3f6..c0fe39f3 100644 --- a/static/data/abs/diazomethane_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 9dfc1f67..64b20856 100644 --- a/static/data/abs/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 2fc58d84..89178acd 100644 --- a/static/data/abs/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/diazomethane_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_SOS-CC2_aug-cc-pVTZ.dat index 32de0b41..1c8052e5 100644 --- a/static/data/abs/diazomethane_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/difluorodiazirine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCCSDT-3_aug-cc-pVTZ.dat index 17c87ac7..79dec20e 100644 --- a/static/data/abs/difluorodiazirine_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/difluorodiazirine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSD(2)_aug-cc-pVTZ.dat index 5fd655d9..2de656b2 100644 --- a/static/data/abs/difluorodiazirine_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/difluorodiazirine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SCS-CC2_aug-cc-pVTZ.dat index 24cb5ea6..fa03d6d7 100644 --- a/static/data/abs/difluorodiazirine_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/difluorodiazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index becd1e67..ef5f7ae5 100644 --- a/static/data/abs/difluorodiazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/difluorodiazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index e9d753cd..177fc5ab 100644 --- a/static/data/abs/difluorodiazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/difluorodiazirine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SOS-CC2_aug-cc-pVTZ.dat index a78e4614..b94cbaed 100644 --- a/static/data/abs/difluorodiazirine_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/dinitrogen_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCCSDT-3_aug-cc-pVTZ.dat index 6fdd7f52..c7015565 100644 --- a/static/data/abs/dinitrogen_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/dinitrogen_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSD(2)_aug-cc-pVTZ.dat index 9b08cfdc..2a50d1d0 100644 --- a/static/data/abs/dinitrogen_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/dinitrogen_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_SCS-CC2_aug-cc-pVTZ.dat index 371dcaa7..31bff73a 100644 --- a/static/data/abs/dinitrogen_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/dinitrogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 7bf0781d..a840924c 100644 --- a/static/data/abs/dinitrogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/dinitrogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 5bceb079..928848e3 100644 --- a/static/data/abs/dinitrogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/dinitrogen_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_SOS-CC2_aug-cc-pVTZ.dat index 352abb5a..fc225a51 100644 --- a/static/data/abs/dinitrogen_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ethylene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCCSDT-3_aug-cc-pVTZ.dat index 46e30216..f4ea750e 100644 --- a/static/data/abs/ethylene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ethylene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSD(2)_aug-cc-pVTZ.dat index dbd469a0..99e910be 100644 --- a/static/data/abs/ethylene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ethylene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_SCS-CC2_aug-cc-pVTZ.dat index 24042430..6230a83f 100644 --- a/static/data/abs/ethylene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ethylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/ethylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 744b1bf0..dc4b9024 100644 --- a/static/data/abs/ethylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ethylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/ethylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 8c5af90e..9115afd4 100644 --- a/static/data/abs/ethylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ethylene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_SOS-CC2_aug-cc-pVTZ.dat index a26aec7e..15fc82c4 100644 --- a/static/data/abs/ethylene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/formaldehyde_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCCSDT-3_aug-cc-pVTZ.dat index 9f61074c..6d89e66a 100644 --- a/static/data/abs/formaldehyde_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/formaldehyde_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSD(2)_aug-cc-pVTZ.dat index f78b374f..3c6ab6c3 100644 --- a/static/data/abs/formaldehyde_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat index 5461b474..33c377c0 100644 --- a/static/data/abs/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 36b53955..1bc569af 100644 --- a/static/data/abs/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 9015129c..ff652ee5 100644 --- a/static/data/abs/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat index 76a9378a..5c4e07a0 100644 --- a/static/data/abs/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/formamide_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCCSDT-3_aug-cc-pVTZ.dat index 39c1671c..a8ec36d5 100644 --- a/static/data/abs/formamide_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/formamide_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSD(2)_aug-cc-pVTZ.dat index db86c003..b0ddc0f4 100644 --- a/static/data/abs/formamide_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/formamide_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/formamide_SCS-CC2_aug-cc-pVTZ.dat index 390b2698..3533c9c1 100644 --- a/static/data/abs/formamide_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/formamide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/formamide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index f8c11be2..7a875a63 100644 --- a/static/data/abs/formamide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/formamide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/formamide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 3586db3e..42d9c927 100644 --- a/static/data/abs/formamide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/formamide_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/formamide_SOS-CC2_aug-cc-pVTZ.dat index 4f1a2211..c98491a5 100644 --- a/static/data/abs/formamide_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/formylfluoride_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCCSDT-3_aug-cc-pVTZ.dat index d631e4c4..35dcc1b7 100644 --- a/static/data/abs/formylfluoride_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/formylfluoride_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSD(2)_aug-cc-pVTZ.dat index b70bf2aa..25a3d194 100644 --- a/static/data/abs/formylfluoride_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/formylfluoride_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SCS-CC2_aug-cc-pVTZ.dat index dd13b363..a9968683 100644 --- a/static/data/abs/formylfluoride_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/formylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index cfc466e2..e253b5a5 100644 --- a/static/data/abs/formylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/formylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 33fc49d5..bdc3d370 100644 --- a/static/data/abs/formylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/formylfluoride_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-CC2_aug-cc-pVTZ.dat index 5ab75e72..83dacc30 100644 --- a/static/data/abs/formylfluoride_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/furan_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/furan_CCCSDT-3_aug-cc-pVTZ.dat index 3e472d33..e51dc939 100644 --- a/static/data/abs/furan_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/furan_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSD(2)_aug-cc-pVTZ.dat index 643bd1e5..65bcb1b2 100644 --- a/static/data/abs/furan_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/furan_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/furan_SCS-CC2_aug-cc-pVTZ.dat index 451ff580..39740f16 100644 --- a/static/data/abs/furan_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/furan_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/furan_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index c2e57751..cd64aed5 100644 --- a/static/data/abs/furan_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/furan_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/furan_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 7210945d..e1be52a3 100644 --- a/static/data/abs/furan_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/furan_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/furan_SOS-CC2_aug-cc-pVTZ.dat index 968dcd73..3184a81b 100644 --- a/static/data/abs/furan_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/glyoxal_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCCSDT-3_aug-cc-pVTZ.dat index 6ddfa42d..55ab83a3 100644 --- a/static/data/abs/glyoxal_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/glyoxal_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSD(2)_aug-cc-pVTZ.dat index ab66f511..c3abc57a 100644 --- a/static/data/abs/glyoxal_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/glyoxal_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_SCS-CC2_aug-cc-pVTZ.dat index 0d838db6..6e2916e0 100644 --- a/static/data/abs/glyoxal_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/glyoxal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 1644f9fb..fe014e13 100644 --- a/static/data/abs/glyoxal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/glyoxal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index f5b33d46..226508a2 100644 --- a/static/data/abs/glyoxal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/glyoxal_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_SOS-CC2_aug-cc-pVTZ.dat index c0357fb3..3535e7d2 100644 --- a/static/data/abs/glyoxal_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hccl_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCCSDT-3_aug-cc-pVTZ.dat index 4900023c..3e01abeb 100644 --- a/static/data/abs/hccl_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hccl_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSD(2)_aug-cc-pVTZ.dat index 57ff8b99..36af6f4c 100644 --- a/static/data/abs/hccl_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hccl_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hccl_SCS-CC2_aug-cc-pVTZ.dat index 584ee000..10ee5955 100644 --- a/static/data/abs/hccl_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hccl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index c8328f75..b4b411f5 100644 --- a/static/data/abs/hccl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hccl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 4b70a95c..f3a7457e 100644 --- a/static/data/abs/hccl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hccl_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-CC2_aug-cc-pVTZ.dat index a89f2aa8..04115e80 100644 --- a/static/data/abs/hccl_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hcf_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCCSDT-3_aug-cc-pVTZ.dat index fa93a40a..8ec85d9a 100644 --- a/static/data/abs/hcf_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hcf_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSD(2)_aug-cc-pVTZ.dat index 3408b381..2779399c 100644 --- a/static/data/abs/hcf_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hcf_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hcf_SCS-CC2_aug-cc-pVTZ.dat index 03c2072f..4cd2ea69 100644 --- a/static/data/abs/hcf_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hcf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index b140bc94..0e6d43f8 100644 --- a/static/data/abs/hcf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hcf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index ba2434ac..8c418623 100644 --- a/static/data/abs/hcf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hcf_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-CC2_aug-cc-pVTZ.dat index d2ef4eab..28e7d8be 100644 --- a/static/data/abs/hcf_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hcp_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCCSDT-3_aug-cc-pVTZ.dat index e0162fb1..78f3e58b 100644 --- a/static/data/abs/hcp_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hcp_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSD(2)_aug-cc-pVTZ.dat index a3d90aea..07cfcf49 100644 --- a/static/data/abs/hcp_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hcp_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hcp_SCS-CC2_aug-cc-pVTZ.dat index b0dd9f31..aea8f394 100644 --- a/static/data/abs/hcp_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hcp_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index eca1c524..92e85485 100644 --- a/static/data/abs/hcp_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hcp_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index fd4d8483..7c150f12 100644 --- a/static/data/abs/hcp_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hcp_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-CC2_aug-cc-pVTZ.dat index 155908da..344dd727 100644 --- a/static/data/abs/hcp_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hpo_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCCSDT-3_aug-cc-pVTZ.dat index 97c761d7..d6a0c7cf 100644 --- a/static/data/abs/hpo_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hpo_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSD(2)_aug-cc-pVTZ.dat index 1df6adc5..8b177df6 100644 --- a/static/data/abs/hpo_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hpo_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hpo_SCS-CC2_aug-cc-pVTZ.dat index eac4b29d..ecc7bb58 100644 --- a/static/data/abs/hpo_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hpo_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index e24923a8..7e2e679b 100644 --- a/static/data/abs/hpo_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hpo_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 8408c5e2..7e1e04da 100644 --- a/static/data/abs/hpo_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hpo_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-CC2_aug-cc-pVTZ.dat index 3cdeb011..ef66c73c 100644 --- a/static/data/abs/hpo_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hps_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hps_CCCSDT-3_aug-cc-pVTZ.dat index e914424e..a94554fd 100644 --- a/static/data/abs/hps_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hps_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSD(2)_aug-cc-pVTZ.dat index 1f30e807..efe869f3 100644 --- a/static/data/abs/hps_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hps_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hps_SCS-CC2_aug-cc-pVTZ.dat index ad44cc09..0ca6e77e 100644 --- a/static/data/abs/hps_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hps_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index aae18976..1d6ab9db 100644 --- a/static/data/abs/hps_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hps_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index f00e5f65..c7cb4066 100644 --- a/static/data/abs/hps_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hps_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-CC2_aug-cc-pVTZ.dat index 69b73fc2..89f46238 100644 --- a/static/data/abs/hps_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hsif_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCCSDT-3_aug-cc-pVTZ.dat index 343eb5d9..82a4e9a0 100644 --- a/static/data/abs/hsif_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hsif_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSD(2)_aug-cc-pVTZ.dat index c015a7b9..c558e1ce 100644 --- a/static/data/abs/hsif_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hsif_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hsif_SCS-CC2_aug-cc-pVTZ.dat index 26ff7b3d..ba82f112 100644 --- a/static/data/abs/hsif_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hsif_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index ccd4928f..51855b9b 100644 --- a/static/data/abs/hsif_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hsif_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index c830eeba..96c32bb5 100644 --- a/static/data/abs/hsif_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hsif_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-CC2_aug-cc-pVTZ.dat index 911327f7..4602597b 100644 --- a/static/data/abs/hsif_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hydrogen_chloride_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCCSDT-3_aug-cc-pVTZ.dat index acbd835a..499fc069 100644 --- a/static/data/abs/hydrogen_chloride_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hydrogen_chloride_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSD(2)_aug-cc-pVTZ.dat index 6979b5ed..da8d10cd 100644 --- a/static/data/abs/hydrogen_chloride_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat index 2569818d..24e64968 100644 --- a/static/data/abs/hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hydrogen_chloride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 095acef9..a478abd0 100644 --- a/static/data/abs/hydrogen_chloride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hydrogen_chloride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 65c87404..070e646d 100644 --- a/static/data/abs/hydrogen_chloride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat index 90cff58d..751a591f 100644 --- a/static/data/abs/hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hydrogen_sulfide_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCCSDT-3_aug-cc-pVTZ.dat index 4153db19..fde8ac79 100644 --- a/static/data/abs/hydrogen_sulfide_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hydrogen_sulfide_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSD(2)_aug-cc-pVTZ.dat index a5e33ead..af43387c 100644 --- a/static/data/abs/hydrogen_sulfide_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hydrogen_sulfide_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_SCS-CC2_aug-cc-pVTZ.dat index 123b0b98..22c3c42b 100644 --- a/static/data/abs/hydrogen_sulfide_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hydrogen_sulfide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index c226a174..1e81cb85 100644 --- a/static/data/abs/hydrogen_sulfide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hydrogen_sulfide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 288d6f6b..3b92174f 100644 --- a/static/data/abs/hydrogen_sulfide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/hydrogen_sulfide_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_SOS-CC2_aug-cc-pVTZ.dat index 41489df5..85a82946 100644 --- a/static/data/abs/hydrogen_sulfide_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/imidazole_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCCSDT-3_aug-cc-pVTZ.dat index e7454e0c..a3be33bc 100644 --- a/static/data/abs/imidazole_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/imidazole_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSD(2)_aug-cc-pVTZ.dat index b421f0b8..f9646144 100644 --- a/static/data/abs/imidazole_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/imidazole_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/imidazole_SCS-CC2_aug-cc-pVTZ.dat index 9bdbd00f..1dd875a1 100644 --- a/static/data/abs/imidazole_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/imidazole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/imidazole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index f5f4f724..794f0999 100644 --- a/static/data/abs/imidazole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/imidazole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/imidazole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index efbcd238..2fddf10b 100644 --- a/static/data/abs/imidazole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/imidazole_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/imidazole_SOS-CC2_aug-cc-pVTZ.dat index dcda0b86..9d19942e 100644 --- a/static/data/abs/imidazole_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/isobutene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCCSDT-3_aug-cc-pVTZ.dat index b2e8d65b..d0a0c15c 100644 --- a/static/data/abs/isobutene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/isobutene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSD(2)_aug-cc-pVTZ.dat index f3cdd93f..57f97e51 100644 --- a/static/data/abs/isobutene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/isobutene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/isobutene_SCS-CC2_aug-cc-pVTZ.dat index 48b3d05c..db574de5 100644 --- a/static/data/abs/isobutene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/isobutene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/isobutene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 6dde75a5..1737f4c9 100644 --- a/static/data/abs/isobutene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/isobutene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/isobutene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 740029fe..17cf215c 100644 --- a/static/data/abs/isobutene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/isobutene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/isobutene_SOS-CC2_aug-cc-pVTZ.dat index 5819d004..1e85b61a 100644 --- a/static/data/abs/isobutene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ketene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCCSDT-3_aug-cc-pVTZ.dat index 093d6f05..574d8479 100644 --- a/static/data/abs/ketene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ketene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSD(2)_aug-cc-pVTZ.dat index 40312895..f3844194 100644 --- a/static/data/abs/ketene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ketene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/ketene_SCS-CC2_aug-cc-pVTZ.dat index 37bde5c4..c73f926b 100644 --- a/static/data/abs/ketene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index ac624170..c61d170f 100644 --- a/static/data/abs/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 51370d75..5d30b53b 100644 --- a/static/data/abs/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/ketene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/ketene_SOS-CC2_aug-cc-pVTZ.dat index 1e5cf01f..4cc574a9 100644 --- a/static/data/abs/ketene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/methanimine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCCSDT-3_aug-cc-pVTZ.dat index 0b5e7175..a4625824 100644 --- a/static/data/abs/methanimine_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/methanimine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSD(2)_aug-cc-pVTZ.dat index 120eed27..e5624af3 100644 --- a/static/data/abs/methanimine_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/methanimine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/methanimine_SCS-CC2_aug-cc-pVTZ.dat index c7917a9c..e29d3fa9 100644 --- a/static/data/abs/methanimine_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/methanimine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/methanimine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 234b52d1..723c7313 100644 --- a/static/data/abs/methanimine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/methanimine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/methanimine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index dce850bf..513cafaf 100644 --- a/static/data/abs/methanimine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/methanimine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/methanimine_SOS-CC2_aug-cc-pVTZ.dat index 48927747..bd20a0a3 100644 --- a/static/data/abs/methanimine_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/methylenecyclopropene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCCSDT-3_aug-cc-pVTZ.dat index 2a35a2b7..fe4afaf1 100644 --- a/static/data/abs/methylenecyclopropene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/methylenecyclopropene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSD(2)_aug-cc-pVTZ.dat index e26cc8b5..c1924a5f 100644 --- a/static/data/abs/methylenecyclopropene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/methylenecyclopropene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_SCS-CC2_aug-cc-pVTZ.dat index e78bacc8..ab28181d 100644 --- a/static/data/abs/methylenecyclopropene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/methylenecyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index e91dabfc..89aaeb96 100644 --- a/static/data/abs/methylenecyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/methylenecyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index a5eee40e..0a0b968e 100644 --- a/static/data/abs/methylenecyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/methylenecyclopropene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_SOS-CC2_aug-cc-pVTZ.dat index 105ef8dd..4d0a0448 100644 --- a/static/data/abs/methylenecyclopropene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/nitrosomethane_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCCSDT-3_aug-cc-pVTZ.dat index 357c995c..5a38e655 100644 --- a/static/data/abs/nitrosomethane_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/nitrosomethane_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSD(2)_aug-cc-pVTZ.dat index 1672a8c9..38fcc566 100644 --- a/static/data/abs/nitrosomethane_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat index 27dc9420..eaafec07 100644 --- a/static/data/abs/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 387e6373..1d14061e 100644 --- a/static/data/abs/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index c5df9be6..71253c27 100644 --- a/static/data/abs/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat index 5a2eff3d..022babb4 100644 --- a/static/data/abs/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/propynal_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCCSDT-3_aug-cc-pVTZ.dat index 28985e20..4c6bc299 100644 --- a/static/data/abs/propynal_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/propynal_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSD(2)_aug-cc-pVTZ.dat index f67e69f8..de71047b 100644 --- a/static/data/abs/propynal_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/propynal_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/propynal_SCS-CC2_aug-cc-pVTZ.dat index 723d74f2..3ec66936 100644 --- a/static/data/abs/propynal_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/propynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/propynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index de6fdb31..92ed36c9 100644 --- a/static/data/abs/propynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/propynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/propynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 15be9979..3db8444c 100644 --- a/static/data/abs/propynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/propynal_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/propynal_SOS-CC2_aug-cc-pVTZ.dat index 00afeff7..c7a6b26c 100644 --- a/static/data/abs/propynal_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyrazine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCCSDT-3_aug-cc-pVTZ.dat index d84c27ba..664cb58a 100644 --- a/static/data/abs/pyrazine_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyrazine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSD(2)_aug-cc-pVTZ.dat index 6adeebb5..c76feba8 100644 --- a/static/data/abs/pyrazine_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyrazine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_SCS-CC2_aug-cc-pVTZ.dat index 0c1e5704..e77165b2 100644 --- a/static/data/abs/pyrazine_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index d66724c2..d44a5c65 100644 --- a/static/data/abs/pyrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index ee02b6da..402f47eb 100644 --- a/static/data/abs/pyrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyrazine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_SOS-CC2_aug-cc-pVTZ.dat index 28d2da6a..46862623 100644 --- a/static/data/abs/pyrazine_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyridazine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCCSDT-3_aug-cc-pVTZ.dat index 437247c0..72829f0d 100644 --- a/static/data/abs/pyridazine_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyridazine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCSD(2)_aug-cc-pVTZ.dat index 7341ccc7..a1d73175 100644 --- a/static/data/abs/pyridazine_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyridazine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_SCS-CC2_aug-cc-pVTZ.dat index aa42e95d..5f0239c4 100644 --- a/static/data/abs/pyridazine_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyridazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 53e826a4..89115748 100644 --- a/static/data/abs/pyridazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyridazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index ce3e3c0b..c1ac3c72 100644 --- a/static/data/abs/pyridazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyridazine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_SOS-CC2_aug-cc-pVTZ.dat index 56a7486c..f94ee76b 100644 --- a/static/data/abs/pyridazine_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyridine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCCSDT-3_aug-cc-pVTZ.dat index d09cf8cf..63a34f72 100644 --- a/static/data/abs/pyridine_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyridine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCSD(2)_aug-cc-pVTZ.dat index 9384f6be..3a42bbf7 100644 --- a/static/data/abs/pyridine_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyridine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridine_SCS-CC2_aug-cc-pVTZ.dat index 1e88fcf0..a4e7fcbd 100644 --- a/static/data/abs/pyridine_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyridine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/pyridine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 03c10746..3c648310 100644 --- a/static/data/abs/pyridine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyridine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/pyridine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 621a9687..0b1bd25d 100644 --- a/static/data/abs/pyridine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyridine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridine_SOS-CC2_aug-cc-pVTZ.dat index 0db021b5..a678132b 100644 --- a/static/data/abs/pyridine_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyrimidine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCCSDT-3_aug-cc-pVTZ.dat index 39bb73a0..339914bd 100644 --- a/static/data/abs/pyrimidine_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyrimidine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCSD(2)_aug-cc-pVTZ.dat index deaa01eb..d8dda341 100644 --- a/static/data/abs/pyrimidine_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyrimidine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_SCS-CC2_aug-cc-pVTZ.dat index 6cbb518b..49c65b8b 100644 --- a/static/data/abs/pyrimidine_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyrimidine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 0b6ad422..b31aa003 100644 --- a/static/data/abs/pyrimidine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyrimidine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 53b53380..c98d990f 100644 --- a/static/data/abs/pyrimidine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyrimidine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_SOS-CC2_aug-cc-pVTZ.dat index cf13951a..d5c5d6f3 100644 --- a/static/data/abs/pyrimidine_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyrrole_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCCSDT-3_aug-cc-pVTZ.dat index f68f6b1b..05828b04 100644 --- a/static/data/abs/pyrrole_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyrrole_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSD(2)_aug-cc-pVTZ.dat index 65d2c603..a3e2fafb 100644 --- a/static/data/abs/pyrrole_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyrrole_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_SCS-CC2_aug-cc-pVTZ.dat index 9a05f30d..c465d672 100644 --- a/static/data/abs/pyrrole_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyrrole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index bda3925d..cdf414b4 100644 --- a/static/data/abs/pyrrole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyrrole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 17d1c017..47fd666c 100644 --- a/static/data/abs/pyrrole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/pyrrole_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_SOS-CC2_aug-cc-pVTZ.dat index 37389d08..baf70fcc 100644 --- a/static/data/abs/pyrrole_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/sicl2_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCCSDT-3_aug-cc-pVTZ.dat index bf19c2fd..5ea15886 100644 --- a/static/data/abs/sicl2_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/sicl2_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSD(2)_aug-cc-pVTZ.dat index c4065f80..24f1ed1f 100644 --- a/static/data/abs/sicl2_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/sicl2_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SCS-CC2_aug-cc-pVTZ.dat index 0eb5968a..92d20f71 100644 --- a/static/data/abs/sicl2_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/sicl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index c8e58756..740e5ae5 100644 --- a/static/data/abs/sicl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/sicl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 8de2cfed..11bce2e3 100644 --- a/static/data/abs/sicl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/sicl2_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-CC2_aug-cc-pVTZ.dat index 57f69b6b..a0de6708 100644 --- a/static/data/abs/sicl2_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/silylidene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCCSDT-3_aug-cc-pVTZ.dat index 27344dd7..d6e56900 100644 --- a/static/data/abs/silylidene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/silylidene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSD(2)_aug-cc-pVTZ.dat index e0900410..fd6964aa 100644 --- a/static/data/abs/silylidene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/silylidene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SCS-CC2_aug-cc-pVTZ.dat index 664b51ca..3fce8ec1 100644 --- a/static/data/abs/silylidene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/silylidene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 485b7583..bf53f740 100644 --- a/static/data/abs/silylidene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/silylidene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index fcede20e..dbc528f7 100644 --- a/static/data/abs/silylidene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # set : QUEST#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/silylidene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-CC2_aug-cc-pVTZ.dat index 74f34d27..dc34c60a 100644 --- a/static/data/abs/silylidene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_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#4,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/streptocyanine-c1_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CCCSDT-3_aug-cc-pVTZ.dat index 47c2cbb6..cb0e1d49 100644 --- a/static/data/abs/streptocyanine-c1_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/streptocyanine-c1_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CCSD(2)_aug-cc-pVTZ.dat index 5d1b8746..4e9d6397 100644 --- a/static/data/abs/streptocyanine-c1_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/streptocyanine-c1_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_SCS-CC2_aug-cc-pVTZ.dat index 0142ee68..fc29ae16 100644 --- a/static/data/abs/streptocyanine-c1_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/streptocyanine-c1_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 833616c2..a5c1b22e 100644 --- a/static/data/abs/streptocyanine-c1_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/streptocyanine-c1_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index d8862ae5..0952ffd4 100644 --- a/static/data/abs/streptocyanine-c1_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/streptocyanine-c1_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_SOS-CC2_aug-cc-pVTZ.dat index 7ff3c64f..ecdf4718 100644 --- a/static/data/abs/streptocyanine-c1_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/tetrazine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCCSDT-3_aug-cc-pVTZ.dat index b8e385ee..524d6a30 100644 --- a/static/data/abs/tetrazine_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/tetrazine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSD(2)_aug-cc-pVTZ.dat index 6d82773b..ec301088 100644 --- a/static/data/abs/tetrazine_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/tetrazine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_SCS-CC2_aug-cc-pVTZ.dat index 43f75d25..e0f1aa74 100644 --- a/static/data/abs/tetrazine_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/tetrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index a1dcf0a2..924487db 100644 --- a/static/data/abs/tetrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/tetrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index fe90864d..1aba2b27 100644 --- a/static/data/abs/tetrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/tetrazine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_SOS-CC2_aug-cc-pVTZ.dat index a65312ce..79fb6f0f 100644 --- a/static/data/abs/tetrazine_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thioacetone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCCSDT-3_aug-cc-pVTZ.dat index e78e401c..9addaf27 100644 --- a/static/data/abs/thioacetone_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thioacetone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSD(2)_aug-cc-pVTZ.dat index 4ed4e5a3..1f0e55db 100644 --- a/static/data/abs/thioacetone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thioacetone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_SCS-CC2_aug-cc-pVTZ.dat index 6d7cfb42..5e980c75 100644 --- a/static/data/abs/thioacetone_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thioacetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index d1a71f0a..f2523fa2 100644 --- a/static/data/abs/thioacetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thioacetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index b002402d..17970818 100644 --- a/static/data/abs/thioacetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thioacetone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_SOS-CC2_aug-cc-pVTZ.dat index ab7b0f9f..64c8d2ee 100644 --- a/static/data/abs/thioacetone_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thioformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat index 4ac78dfb..48e0b205 100644 --- a/static/data/abs/thioformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thioformaldehyde_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSD(2)_aug-cc-pVTZ.dat index bd5bd53c..bc547bf1 100644 --- a/static/data/abs/thioformaldehyde_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat index a74c52e4..e8fb8d28 100644 --- a/static/data/abs/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index fda5ed1b..9d0a348f 100644 --- a/static/data/abs/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 7e13bbd4..b2865c8a 100644 --- a/static/data/abs/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat index c1cd1e91..ac13c57d 100644 --- a/static/data/abs/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thiophene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCCSDT-3_aug-cc-pVTZ.dat index 92d45556..b0e3481a 100644 --- a/static/data/abs/thiophene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thiophene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSD(2)_aug-cc-pVTZ.dat index 699e4d85..d566335c 100644 --- a/static/data/abs/thiophene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thiophene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thiophene_SCS-CC2_aug-cc-pVTZ.dat index aa40e771..6cd47bd6 100644 --- a/static/data/abs/thiophene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thiophene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/thiophene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 5c844466..25e2e1d8 100644 --- a/static/data/abs/thiophene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thiophene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/thiophene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 946e0ada..9fa1a1b1 100644 --- a/static/data/abs/thiophene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thiophene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thiophene_SOS-CC2_aug-cc-pVTZ.dat index a2df7c39..4ea64ffd 100644 --- a/static/data/abs/thiophene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thiopropynal_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCCSDT-3_aug-cc-pVTZ.dat index 9b23d43e..adc7568c 100644 --- a/static/data/abs/thiopropynal_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thiopropynal_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSD(2)_aug-cc-pVTZ.dat index f563fc84..1de38113 100644 --- a/static/data/abs/thiopropynal_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thiopropynal_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_SCS-CC2_aug-cc-pVTZ.dat index 56e37f33..1d4580f5 100644 --- a/static/data/abs/thiopropynal_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thiopropynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 55e879ca..18516603 100644 --- a/static/data/abs/thiopropynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thiopropynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 06943d26..e1dc7959 100644 --- a/static/data/abs/thiopropynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/thiopropynal_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_SOS-CC2_aug-cc-pVTZ.dat index 1b261fa7..13f2f9b6 100644 --- a/static/data/abs/thiopropynal_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/triazine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCCSDT-3_aug-cc-pVTZ.dat index dd9837ba..623f1d3f 100644 --- a/static/data/abs/triazine_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/triazine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSD(2)_aug-cc-pVTZ.dat index 9520f5dd..8ed6a882 100644 --- a/static/data/abs/triazine_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/triazine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/triazine_SCS-CC2_aug-cc-pVTZ.dat index 571545a4..ca989d03 100644 --- a/static/data/abs/triazine_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/triazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/triazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index fd298253..9a028611 100644 --- a/static/data/abs/triazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/triazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/triazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index fc44418b..74e549a3 100644 --- a/static/data/abs/triazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/triazine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/triazine_SOS-CC2_aug-cc-pVTZ.dat index 3b49a746..ecb5fd30 100644 --- a/static/data/abs/triazine_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/water_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/water_CCCSDT-3_aug-cc-pVTZ.dat index 13a1b3b2..edd21230 100644 --- a/static/data/abs/water_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/water_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/water_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/water_CCSD(2)_aug-cc-pVTZ.dat index 217667aa..d0a02f2d 100644 --- a/static/data/abs/water_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/water_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/water_SCS-CC2_aug-cc-pVTZ.dat index 277545c7..bdab72de 100644 --- a/static/data/abs/water_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/water_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/water_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/water_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 24091a9a..67b42667 100644 --- a/static/data/abs/water_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/water_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/water_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/water_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index f378d8c0..32c87fa5 100644 --- a/static/data/abs/water_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/water_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/water_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/water_SOS-CC2_aug-cc-pVTZ.dat index 46c55320..5b6901c8 100644 --- a/static/data/abs/water_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/water_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/acetylene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCCSDT-3_aug-cc-pVTZ.dat index 7cbc054f..0ca54299 100644 --- a/static/data/fluo/acetylene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/acetylene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSD(2)_aug-cc-pVTZ.dat index 86347b18..0afee951 100644 --- a/static/data/fluo/acetylene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat index 52a1c67a..d1b830dc 100644 --- a/static/data/fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 1955b442..beeb6a09 100644 --- a/static/data/fluo/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 1b86af78..3633f690 100644 --- a/static/data/fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat index 9e15a731..4f090e92 100644 --- a/static/data/fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/cyanoacetylene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCCSDT-3_aug-cc-pVTZ.dat index 81699499..c51d71d0 100644 --- a/static/data/fluo/cyanoacetylene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/cyanoacetylene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSD(2)_aug-cc-pVTZ.dat index ddd752e5..913f592f 100644 --- a/static/data/fluo/cyanoacetylene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat index 875d8e51..2d460b09 100644 --- a/static/data/fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index fd773ebf..76bf9d99 100644 --- a/static/data/fluo/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index aa5fbdb5..4b7aae4f 100644 --- a/static/data/fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat index 10fece0e..f05f36de 100644 --- a/static/data/fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/cyanogen_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCCSDT-3_aug-cc-pVTZ.dat index d04cb4ea..75d932d9 100644 --- a/static/data/fluo/cyanogen_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/cyanogen_CCSD(2)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSD(2)_aug-cc-pVTZ.dat index 8e621ee9..ca0eb994 100644 --- a/static/data/fluo/cyanogen_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/cyanogen_SCS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_SCS-CC2_aug-cc-pVTZ.dat index 05a8e49a..a07bb0ba 100644 --- a/static/data/fluo/cyanogen_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 26dc69e0..bb81368e 100644 --- a/static/data/fluo/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 2cd51574..09a6f926 100644 --- a/static/data/fluo/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/cyanogen_SOS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_SOS-CC2_aug-cc-pVTZ.dat index a044429e..e1da6445 100644 --- a/static/data/fluo/cyanogen_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_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#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/diazomethane_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCCSDT-3_aug-cc-pVTZ.dat index 44e14bd2..96f9ea3e 100644 --- a/static/data/fluo/diazomethane_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/diazomethane_CCSD(2)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSD(2)_aug-cc-pVTZ.dat index 55065a2f..389cbbdc 100644 --- a/static/data/fluo/diazomethane_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/diazomethane_SCS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_SCS-CC2_aug-cc-pVTZ.dat index 02569bd6..1283ce69 100644 --- a/static/data/fluo/diazomethane_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 982bb9d2..a6cfd023 100644 --- a/static/data/fluo/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index c7ad2389..ff056633 100644 --- a/static/data/fluo/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/diazomethane_SOS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_SOS-CC2_aug-cc-pVTZ.dat index ac6f60ab..a6dc7867 100644 --- a/static/data/fluo/diazomethane_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/formaldehyde_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCCSDT-3_aug-cc-pVTZ.dat index 64a1686e..59a25efe 100644 --- a/static/data/fluo/formaldehyde_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/formaldehyde_CCSD(2)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSD(2)_aug-cc-pVTZ.dat index 254077a6..4a5732f6 100644 --- a/static/data/fluo/formaldehyde_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat index 7fcbf8f1..2a0455b1 100644 --- a/static/data/fluo/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 436a4a16..f63e4b71 100644 --- a/static/data/fluo/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 793bce61..91747999 100644 --- a/static/data/fluo/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat index b07133bf..77c9337f 100644 --- a/static/data/fluo/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/ketene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCCSDT-3_aug-cc-pVTZ.dat index 1ee626ea..10957f00 100644 --- a/static/data/fluo/ketene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/ketene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSD(2)_aug-cc-pVTZ.dat index 26782762..896720e1 100644 --- a/static/data/fluo/ketene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/ketene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/ketene_SCS-CC2_aug-cc-pVTZ.dat index 7bee613a..299672a6 100644 --- a/static/data/fluo/ketene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/fluo/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index d82b6de0..969cbaeb 100644 --- a/static/data/fluo/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/fluo/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 8ecf4adf..6424fed9 100644 --- a/static/data/fluo/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/ketene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/ketene_SOS-CC2_aug-cc-pVTZ.dat index 5d79b1f6..2e1cf3fc 100644 --- a/static/data/fluo/ketene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/nitrosomethane_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCCSDT-3_aug-cc-pVTZ.dat index d83e6c7a..5f30df92 100644 --- a/static/data/fluo/nitrosomethane_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/nitrosomethane_CCSD(2)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSD(2)_aug-cc-pVTZ.dat index 1b6ed711..5090b0ab 100644 --- a/static/data/fluo/nitrosomethane_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat index 4a5acaf3..8c449ef0 100644 --- a/static/data/fluo/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 9ca1c03e..2f4ad737 100644 --- a/static/data/fluo/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 8e9154d3..dc4aeb1b 100644 --- a/static/data/fluo/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat index d1b48ad3..44c2cd66 100644 --- a/static/data/fluo/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/thioformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat index c2e384c0..b34b9a3c 100644 --- a/static/data/fluo/thioformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/thioformaldehyde_CCSD(2)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSD(2)_aug-cc-pVTZ.dat index a8b80235..fc183959 100644 --- a/static/data/fluo/thioformaldehyde_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat index ca15e595..8f4d97b9 100644 --- a/static/data/fluo/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 9a2e0696..2b82e38a 100644 --- a/static/data/fluo/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 7aaa204d..cb6bba3e 100644 --- a/static/data/fluo/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/fluo/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat index 3147d630..51b7a17b 100644 --- a/static/data/fluo/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_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#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe