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Add geometry and xyz for octatetraene

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This commit is contained in:
Mickaël Véril 2020-10-27 09:18:43 +01:00
parent 564fec1398
commit 221c4bf70e
16 changed files with 35 additions and 15 deletions
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2
static/data/abs/octatetraene_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,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/octatetraene_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,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/octatetraene_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,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/octatetraene_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,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/octatetraene_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,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/octatetraene_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,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/octatetraene_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,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/octatetraene_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,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/octatetraene_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,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/octatetraene_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,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/octatetraene_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,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/octatetraene_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,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/octatetraene_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,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/octatetraene_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,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/octatetraene_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,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

20
static/data/structures/QUEST5/octatetraene.xyz Normal file
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@ -0,0 +1,20 @@
18
Octatetraene,^1A_g,CC3,cc-pVTZ
C 0.63315647 0.34288002 0.00000000
C -0.63315647 -0.34288002 0.00000000
C 1.82960447 -0.28027717 0.00000000
C -1.82960447 0.28027717 0.00000000
C 3.09941759 0.41077696 0.00000000
C -3.09941759 -0.41077696 0.00000000
C 4.28911826 -0.21008686 0.00000000
C -4.28911826 0.21008686 0.00000000
H 0.60756424 1.42510016 0.00000000
H -0.60756424 -1.42510016 0.00000000
H 1.85721281 -1.36229600 0.00000000
H -1.85721281 1.36229600 0.00000000
H 3.06377334 1.49139201 0.00000000
H -3.06377334 -1.49139201 0.00000000
H 4.35256837 -1.28854704 0.00000000
H -4.35256837 1.28854704 0.00000000
H 5.21370282 0.34408654 0.00000000
H -5.21370282 -0.34408654 0.00000000