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Fix QUEST#1

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This commit is contained in:
Mickaël Véril 2020-03-10 19:34:50 +01:00
parent 2b7feb4b26
commit fc44b1e391
7 changed files with 5 additions and 47 deletions
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2
static/data/abs/carbon_monoxyde_CC3_6-31+G(d).dat → static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat
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@ -1,4 +1,4 @@
# Molecule : Carbon monoxyde
# Molecule : Carbon monoxide
# Comment :
# code :
# method : CC3,6-31+G(d)

2
static/data/abs/carbon_monoxyde_CCSDTQ_6-31+G(d).dat → static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat
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@ -1,4 +1,4 @@
# Molecule : Carbon monoxyde
# Molecule : Carbon monoxide
# Comment :
# code :
# method : CCSDTQ,6-31+G(d)

2
static/data/abs/carbon_monoxyde_CCSDT_6-31+G(d).dat → static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat
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@ -1,4 +1,4 @@
# Molecule : Carbon monoxyde
# Molecule : Carbon monoxide
# Comment :
# code :
# method : CCSDT,6-31+G(d)

21
static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat
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@ -1,21 +0,0 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# method : TBE(FC)
# 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{V};n \rightarrow \pi^\star) 8.49 93.1 0.084 false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.92 93.3 _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 91.8 _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 91.5 0.003 false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 92.9 0.200 false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 92.4 0.053 false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 98.4 _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 97.5 _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.47 98.0 _ false

21
static/data/abs/carbon_monoxyde_TBE_CBS.dat
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@ -1,21 +0,0 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# method : TBE
# 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{V};n \rightarrow \pi^\star) 8.48 93.1 0.084 false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 93.3 _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 91.8 _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.80 91.5 0.003 false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.42 92.9 0.200 false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.55 92.4 0.053 false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.28 98.4 _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 97.5 _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.37 98.0 _ false

2
static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat
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@ -3,7 +3,7 @@
# code :
# method : CC3,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI :
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############

2
static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat
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@ -3,7 +3,7 @@
# code :
# method : CCSDT,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI :
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############