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Add geometry for diazirine

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This commit is contained in:
Mickaël Véril 2020-09-29 14:05:05 +02:00
parent bcaeb86566
commit 5ed2e8f8d6
17 changed files with 23 additions and 16 deletions
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2
static/data/abs/diazirine_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 : # geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe

2
static/data/abs/diazirine_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 : # geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe

2
static/data/abs/diazirine_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 : # geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe

2
static/data/abs/diazirine_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 : # geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe

2
static/data/abs/diazirine_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 : # geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe

2
static/data/abs/diazirine_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#5,0 # set : QUEST#5,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe

2
static/data/abs/diazirine_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#5,0 # set : QUEST#5,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe

2
static/data/abs/diazirine_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 : # geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe

2
static/data/abs/diazirine_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 : # geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe

2
static/data/abs/diazirine_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 : # geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe

2
static/data/abs/diazirine_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#5,0 # set : QUEST#5,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe

2
static/data/abs/diazirine_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#5,0 # set : QUEST#5,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe

2
static/data/abs/diazirine_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#5,0 # set : QUEST#5,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe

2
static/data/abs/diazirine_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#5,0 # set : QUEST#5,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe

2
static/data/abs/diazirine_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 : # geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe

2
static/data/abs/diazirine_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 : # geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0 # set : QUEST#5,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe

7
static/data/structures/QUEST5/diazirine.xyz Normal file
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@ -0,0 +1,7 @@
5
Diazirine,^1A_1,CC3,aug-cc-pVTZ
C 0.0000000000 0.0000000000 -0.1412696719
H 0.0000000000 0.9307745323 -0.6806090886
H 0.0000000000 -0.9307745323 -0.6806090886
N 0.6141530166 0.0000000000 1.2022006973
N -0.6141530166 0.0000000000 1.2022006973