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Fix doublon

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This commit is contained in:
Mickaël Véril 2020-02-27 15:14:42 +01:00
parent 2f3fd46f46
commit 0d2cf406e1
14 changed files with 21 additions and 105 deletions
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6
static/data/abs/streptocyanine-C1_TBE(FC)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Streptocyanine-C1
# Comment :
# code :
# code : MRCC
# method : TBE(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 88.7 0.347 false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 98.3 _ false

12
static/data/abs/streptocyanine-c1_TBE(FC).dat
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@ -1,12 +0,0 @@
# Molecule : Streptocyanine-C1
# Comment :
# code : MRCC
# method : TBE(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 88.7 0.347 false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 98.3 _ false

16
static/data/abs/thioformaldehyde_TBE(FC).dat
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@ -1,16 +0,0 @@
# Molecule : Thioformaldehyde
# Comment :
# code : MRCC
# method : TBE(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 89.3 _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.96 92.3 0.012 false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 90.8 0.178 false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 97.7 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.43 98.9 _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 97.6 _ false

14
static/data/abs/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Thioformaldehyde
# Comment :
# code :
# code : MRCC
# method : TBE(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.96 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.43 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 89.3 _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.96 92.3 0.012 false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 90.8 0.178 false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 97.7 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.43 98.9 _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 97.6 _ false

12
static/data/fluo/acetylene_TBE(FC).dat
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@ -1,12 +0,0 @@
# Molecule : Acetylene
# Comment :
# code : MRCC
# method : TBE(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 95.5 _ false

6
static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Acetylene
# Comment :
# code :
# code : MRCC
# method : TBE(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false
1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 95.5 _ false

11
static/data/fluo/diazomethane_TBE(FC).dat
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@ -1,11 +0,0 @@
# Molecule : Diazomethane
# Comment :
# code : MRCC
# method : TBE(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 87.4 _ false

4
static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Diazomethane
# Comment :
# code :
# code : MRCC
# method : TBE(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 87.4 _ false

11
static/data/fluo/ketene_TBE(FC).dat
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@ -1,11 +0,0 @@
# Molecule : Ketene
# Comment :
# code : MRCC
# method : TBE(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false

4
static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ketene
# Comment :
# code :
# code : MRCC
# method : TBE(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false

11
static/data/fluo/nitrosomethane_TBE(FC).dat
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@ -1,11 +0,0 @@
# Molecule : Nitrosomethane
# Comment :
# code : MRCC
# method : TBE(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 92.7 _ false

4
static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Nitrosomethane
# Comment :
# code :
# code : MRCC
# method : TBE(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 92.7 _ false

11
static/data/fluo/thioformaldehyde_TBE(FC).dat
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@ -1,11 +0,0 @@
# Molecule : Thioformaldehyde
# Comment :
# code : MRCC
# method : TBE(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 87.2 _ false

4
static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Thioformaldehyde
# Comment :
# code :
# code : MRCC
# method : TBE(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 87.2 _ false