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Fix infinity doublon

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Mickaël Véril 2020-02-27 12:11:00 +01:00
parent 559c8d5eb7
commit 85d48a336e
37 changed files with 42 additions and 294 deletions
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12
static/data/abs/acetaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat
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@ -1,12 +0,0 @@
# Molecule : Acetaldehyde
# Comment :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# 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^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false

4
static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Acetaldehyde
# Comment :
# code :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,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

15
static/data/abs/acetylene_CIS(D-infty)_aug-cc-pVTZ.dat
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@ -1,15 +0,0 @@
# Molecule : Acetylene
# Comment :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# 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 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false

4
static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Acetylene
# Comment :
# code :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,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

15
static/data/abs/ammonia_CIS(D-infty)_aug-cc-pVTZ.dat
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@ -1,15 +0,0 @@
# Molecule : Ammonia
# Comment :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# 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{R};n \rightarrow 3s) 6.40 _ _ false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false

6
static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Ammonia
# Comment :
# code :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,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
@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false

0
static/data/abs/carbon_monoxide_CIS(D-infty)_aug-cc-pVTZ.dat → static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat
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14
static/data/abs/cyclopropene_CIS(D-infty)_aug-cc-pVTZ.dat
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@ -1,14 +0,0 @@
# Molecule : Cyclopropene
# Comment :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# 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_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.75 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.45 _ _ false

4
static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Cyclopropene
# Comment :
# code :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,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

17
static/data/abs/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat
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@ -1,17 +0,0 @@
# Molecule : Diazomethane
# Comment :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# 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};\pi \rightarrow \pi^\star) 3.34 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.63 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.00 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false
1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false

6
static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Diazomethane
# Comment :
# code :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,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
@ -14,4 +14,4 @@
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.00 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false
1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false

21
static/data/abs/dinitrogen_CIS(D-infty)_aug-cc-pVTZ.dat
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@ -1,21 +0,0 @@
# Molecule : Dinitrogen
# Comment :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# 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 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.33 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.99 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false

4
static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Dinitrogen
# Comment :
# code :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,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

16
static/data/abs/ethylene_CIS(D-infty)_aug-cc-pVTZ.dat
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@ -1,16 +0,0 @@
# Molecule : Ethylene
# Comment :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# 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_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false

4
static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Ethylene
# Comment :
# code :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,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

16
static/data/abs/formamide_CIS(D-infty)_aug-cc-pVTZ.dat
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@ -1,16 +0,0 @@
# Molecule : Formamide
# Comment :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# 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^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true
1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true
1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false
1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false

10
static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat
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@ -1,16 +1,16 @@
# Molecule : Formamide
# Comment :
# code :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,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^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true
1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true
1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false
1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false

11
static/data/abs/hydrogen_chloride_CIS(D-infty)_aug-cc-pVTZ.dat
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@ -1,11 +0,0 @@
# Molecule : Hydrogen chloride
# Comment :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# 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 \Pi (\mathrm{CT}) 7.97 _ _ false

4
static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Hydrogen chloride
# Comment :
# code :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,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

14
static/data/abs/hydrogen_sulfide_CIS(D-infty)_aug-cc-pVTZ.dat
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@ -1,14 +0,0 @@
# Molecule : Hydrogen sulfide
# Comment :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# 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{R};n \rightarrow 4p) 6.37 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.34 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.91 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.96 _ _ false

4
static/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Hydrogen sulfide
# Comment :
# code :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,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

17
static/data/abs/ketene_CIS(D-infty)_aug-cc-pVTZ.dat
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@ -1,17 +0,0 @@
# Molecule : Ketene
# Comment :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# 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};\pi \rightarrow \pi^\star) 4.11 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.03 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.15 _ _ false

6
static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Ketene
# Comment :
# code :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,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
@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.03 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false

12
static/data/abs/methanimine_CIS(D-infty)_aug-cc-pVTZ.dat
View File

@ -1,12 +0,0 @@
# Molecule : Methanimine
# Comment :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# 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^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false

4
static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Methanimine
# Comment :
# code :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,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

16
static/data/abs/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat
View File

@ -1,16 +0,0 @@
# Molecule : Thioformaldehyde
# Comment :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# 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) 2.24 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false

4
static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Thioformaldehyde
# Comment :
# code :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,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

12
static/data/fluo/acetylene_CIS(D-infty)_aug-cc-pVTZ.dat
View File

@ -1,12 +0,0 @@
# Molecule : Acetylene
# Comment :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# 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) 3.78 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false

4
static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Acetylene
# Comment :
# code :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,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

11
static/data/fluo/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat
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# Molecule : Diazomethane
# Comment :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# 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) 0.80 _ _ false

4
static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Diazomethane
# Comment :
# code :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,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

11
static/data/fluo/ketene_CIS(D-infty)_aug-cc-pVTZ.dat
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# Molecule : Ketene
# Comment :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# 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) 1.20 _ _ false

4
static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat
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# Molecule : Ketene
# Comment :
# code :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,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

11
static/data/fluo/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat
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# Molecule : Nitrosomethane
# Comment :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# 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) 1.55 _ _ false

4
static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat
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# Molecule : Nitrosomethane
# Comment :
# code :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,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

11
static/data/fluo/thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat
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# Molecule : Thioformaldehyde
# Comment :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# 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) 1.92 _ _ false

4
static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
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# Molecule : Thioformaldehyde
# Comment :
# code :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ
# geom : CC3,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