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Add missing geometry metadata

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This commit is contained in:
Mickaël Véril 2020-10-27 17:26:26 +01:00
parent 64ed732cae
commit 2c3a93ac29
402 changed files with 402 additions and 402 deletions
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2
static/data/abs/acetaldehyde_CCCSDT-3_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCCSDT-3,aug-cc-pVTZ # method : CCCSDT-3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acetaldehyde_CCSD(2)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSD(2),aug-cc-pVTZ # method : CCSD(2),aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acetaldehyde_SCS-CC2_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SCS-CC2,aug-cc-pVTZ # method : SCS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acetaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acetaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [TM],aug-cc-pVTZ # method : SOS-ADC(2) [TM],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acetaldehyde_SOS-CC2_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-CC2,aug-cc-pVTZ # method : SOS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acetone_CCCSDT-3_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCCSDT-3,aug-cc-pVTZ # method : CCCSDT-3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acetone_CCSD(2)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSD(2),aug-cc-pVTZ # method : CCSD(2),aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acetone_SCS-CC2_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SCS-CC2,aug-cc-pVTZ # method : SCS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [TM],aug-cc-pVTZ # method : SOS-ADC(2) [TM],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acetone_SOS-CC2_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-CC2,aug-cc-pVTZ # method : SOS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acetylene_CCCSDT-3_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCCSDT-3,aug-cc-pVTZ # method : CCCSDT-3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acetylene_CCSD(2)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSD(2),aug-cc-pVTZ # method : CCSD(2),aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acetylene_SCS-CC2_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SCS-CC2,aug-cc-pVTZ # method : SCS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [TM],aug-cc-pVTZ # method : SOS-ADC(2) [TM],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acetylene_SOS-CC2_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-CC2,aug-cc-pVTZ # method : SOS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acrolein_CCCSDT-3_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCCSDT-3,aug-cc-pVTZ # method : CCCSDT-3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acrolein_CCSD(2)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSD(2),aug-cc-pVTZ # method : CCSD(2),aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acrolein_SCS-CC2_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SCS-CC2,aug-cc-pVTZ # method : SCS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [TM],aug-cc-pVTZ # method : SOS-ADC(2) [TM],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/acrolein_SOS-CC2_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-CC2,aug-cc-pVTZ # method : SOS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/ammonia_CCCSDT-3_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCCSDT-3,aug-cc-pVTZ # method : CCCSDT-3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/ammonia_CCSD(2)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSD(2),aug-cc-pVTZ # method : CCSD(2),aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/ammonia_SCS-CC2_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SCS-CC2,aug-cc-pVTZ # method : SCS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/ammonia_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/ammonia_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [TM],aug-cc-pVTZ # method : SOS-ADC(2) [TM],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/ammonia_SOS-CC2_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-CC2,aug-cc-pVTZ # method : SOS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/benzene_CCCSDT-3_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCCSDT-3,aug-cc-pVTZ # method : CCCSDT-3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/benzene_CCSD(2)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSD(2),aug-cc-pVTZ # method : CCSD(2),aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/benzene_SCS-CC2_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SCS-CC2,aug-cc-pVTZ # method : SCS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/benzene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/benzene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [TM],aug-cc-pVTZ # method : SOS-ADC(2) [TM],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/benzene_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-CC2,aug-cc-pVTZ # method : SOS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/butadiene_CCCSDT-3_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCCSDT-3,aug-cc-pVTZ # method : CCCSDT-3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/butadiene_CCSD(2)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSD(2),aug-cc-pVTZ # method : CCSD(2),aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SCS-CC2,aug-cc-pVTZ # method : SCS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/butadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [TM],aug-cc-pVTZ # method : SOS-ADC(2) [TM],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-CC2,aug-cc-pVTZ # method : SOS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/carbon_monoxide_CCCSDT-3_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCCSDT-3,aug-cc-pVTZ # method : CCCSDT-3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/carbon_monoxide_CCSD(2)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSD(2),aug-cc-pVTZ # method : CCSD(2),aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/carbon_monoxide_SCS-CC2_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SCS-CC2,aug-cc-pVTZ # method : SCS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/carbon_monoxide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/carbon_monoxide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [TM],aug-cc-pVTZ # method : SOS-ADC(2) [TM],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/carbon_monoxide_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-CC2,aug-cc-pVTZ # method : SOS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/carbonylfluoride_CCCSDT-3_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCCSDT-3,aug-cc-pVTZ # method : CCCSDT-3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/carbonylfluoride_CCSD(2)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSD(2),aug-cc-pVTZ # method : CCSD(2),aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/carbonylfluoride_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SCS-CC2,aug-cc-pVTZ # method : SCS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/carbonylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/carbonylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [TM],aug-cc-pVTZ # method : SOS-ADC(2) [TM],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/carbonylfluoride_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-CC2,aug-cc-pVTZ # method : SOS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/ccl2_CCCSDT-3_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCCSDT-3,aug-cc-pVTZ # method : CCCSDT-3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/ccl2_CCSD(2)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSD(2),aug-cc-pVTZ # method : CCSD(2),aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/ccl2_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SCS-CC2,aug-cc-pVTZ # method : SCS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/ccl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/ccl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [TM],aug-cc-pVTZ # method : SOS-ADC(2) [TM],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/ccl2_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-CC2,aug-cc-pVTZ # method : SOS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cclf_CCCSDT-3_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCCSDT-3,aug-cc-pVTZ # method : CCCSDT-3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cclf_CCSD(2)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSD(2),aug-cc-pVTZ # method : CCSD(2),aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cclf_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SCS-CC2,aug-cc-pVTZ # method : SCS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cclf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cclf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [TM],aug-cc-pVTZ # method : SOS-ADC(2) [TM],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cclf_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-CC2,aug-cc-pVTZ # method : SOS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cf2_CCCSDT-3_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCCSDT-3,aug-cc-pVTZ # method : CCCSDT-3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cf2_CCSD(2)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSD(2),aug-cc-pVTZ # method : CCSD(2),aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cf2_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SCS-CC2,aug-cc-pVTZ # method : SCS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cf2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cf2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [TM],aug-cc-pVTZ # method : SOS-ADC(2) [TM],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cf2_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-CC2,aug-cc-pVTZ # method : SOS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1 # set : QUEST#4,1
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyanoacetylene_CCCSDT-3_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCCSDT-3,aug-cc-pVTZ # method : CCCSDT-3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyanoacetylene_CCSD(2)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSD(2),aug-cc-pVTZ # method : CCSD(2),aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SCS-CC2,aug-cc-pVTZ # method : SCS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [TM],aug-cc-pVTZ # method : SOS-ADC(2) [TM],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-CC2,aug-cc-pVTZ # method : SOS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyanoformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCCSDT-3,aug-cc-pVTZ # method : CCCSDT-3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyanoformaldehyde_CCSD(2)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSD(2),aug-cc-pVTZ # method : CCSD(2),aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyanoformaldehyde_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SCS-CC2,aug-cc-pVTZ # method : SCS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyanoformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyanoformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [TM],aug-cc-pVTZ # method : SOS-ADC(2) [TM],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyanoformaldehyde_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-CC2,aug-cc-pVTZ # method : SOS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyanogen_CCCSDT-3_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCCSDT-3,aug-cc-pVTZ # method : CCCSDT-3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyanogen_CCSD(2)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSD(2),aug-cc-pVTZ # method : CCSD(2),aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyanogen_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SCS-CC2,aug-cc-pVTZ # method : SCS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [TM],aug-cc-pVTZ # method : SOS-ADC(2) [TM],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyanogen_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-CC2,aug-cc-pVTZ # method : SOS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyclopentadiene_CCCSDT-3_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCCSDT-3,aug-cc-pVTZ # method : CCCSDT-3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyclopentadiene_CCSD(2)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSD(2),aug-cc-pVTZ # method : CCSD(2),aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyclopentadiene_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SCS-CC2,aug-cc-pVTZ # method : SCS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyclopentadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyclopentadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [TM],aug-cc-pVTZ # method : SOS-ADC(2) [TM],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyclopentadiene_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-CC2,aug-cc-pVTZ # method : SOS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2 # set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyclopropene_CCCSDT-3_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCCSDT-3,aug-cc-pVTZ # method : CCCSDT-3,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyclopropene_CCSD(2)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSD(2),aug-cc-pVTZ # method : CCSD(2),aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyclopropene_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SCS-CC2,aug-cc-pVTZ # method : SCS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

2
static/data/abs/cyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# geom : # geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2 # set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

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