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Fix hexatriene geom

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This commit is contained in:
Mickaël Véril 2020-10-27 16:48:46 +01:00
parent 221c4bf70e
commit 6f2e635e26
16 changed files with 16 additions and 16 deletions
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2
static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CCSD(T),aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# 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/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : ADC(2.5),aug-cc-pVTZ # method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CCSD(T),aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# 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/hexatriene_ADC(3)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : ADC(3),aug-cc-pVTZ # method : ADC(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CCSD(T),aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# 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/hexatriene_CC2_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC2,aug-cc-pVTZ # method : CC2,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CCSD(T),aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# 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/hexatriene_CC3_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVTZ # method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CCSD(T),aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# 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/hexatriene_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 : CC3,aug-cc-pVTZ # geom : CCSD(T),aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# 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/hexatriene_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 : CC3,aug-cc-pVTZ # geom : CCSD(T),aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# 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/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSDR(3),aug-cc-pVTZ # method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CCSD(T),aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# 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/hexatriene_CCSD_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CCSD,aug-cc-pVTZ # method : CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CCSD(T),aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# 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/hexatriene_CIS(D)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CIS(D),aug-cc-pVTZ # method : CIS(D),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CCSD(T),aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# 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/hexatriene_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 : CC3,aug-cc-pVTZ # geom : CCSD(T),aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# 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/hexatriene_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 : CC3,aug-cc-pVTZ # geom : CCSD(T),aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# 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/hexatriene_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 : CC3,aug-cc-pVTZ # geom : CCSD(T),aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# 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/hexatriene_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 : CC3,aug-cc-pVTZ # geom : CCSD(T),aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# 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/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : STEOM-CCSD,aug-cc-pVTZ # method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CCSD(T),aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# 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/hexatriene_TBE_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : TBE,aug-cc-pVTZ # method : TBE,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CCSD(T),aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe