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Fix carbon monoxide typo

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This commit is contained in:
Mickaël Véril 2020-01-19 17:40:54 +01:00
parent feea071247
commit 809271da76
14 changed files with 11 additions and 72 deletions
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2
static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat → static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
# Molecule : Carbon monoxide
# Comment :
# code : MRCC
# method : ADC(2),aug-cc-pVTZ

2
static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat → static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
# Molecule : Carbon monoxide
# Comment :
# code : MRCC
# method : ADC(3),aug-cc-pVTZ

2
static/data/abs/carbon_monoxyde_CC(3)_aug-cc-pVTZ.dat → static/data/abs/carbon_monoxide_CC(3)_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
# Molecule : Carbon monoxide
# Comment :
# code : MRCC
# method : CC(3),aug-cc-pVTZ

2
static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat → static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
# Molecule : Carbon monoxide
# Comment :
# code : MRCC
# method : CC2,aug-cc-pVTZ

2
static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat → static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
# Molecule : Carbon monoxide
# Comment :
# code : MRCC
# method : CCSDT-3,aug-cc-pVTZ

2
static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat → static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
# Molecule : Carbon monoxide
# Comment :
# code : MRCC
# method : CCSD,aug-cc-pVTZ

2
static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat → static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
# Molecule : Carbon monoxide
# Comment :
# code : MRCC
# method : CIS(D),aug-cc-pVTZ

2
static/data/abs/carbon_monoxyde_CIS(D-infty)_aug-cc-pVTZ.dat → static/data/abs/carbon_monoxide_CIS(D-infty)_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
# Molecule : Carbon monoxide
# Comment :
# code : MRCC
# method : CIS(D∞),aug-cc-pVTZ

2
static/data/abs/carbon_monoxyde_STEOM_aug-cc-pVTZ.dat → static/data/abs/carbon_monoxide_STEOM_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
# Molecule : Carbon monoxide
# Comment :
# code : MRCC
# method : STEOM,aug-cc-pVTZ

2
static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
# Molecule : Carbon monoxide
# Comment :
# code : MRCC
# method : TBE(FC),aug-cc-pVTZ

2
static/data/abs/carbon_monoxyde_TBE_cbs.dat → static/data/abs/carbon_monoxide_TBE_cbs.dat
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# Molecule : Carbon monoxyde
# Molecule : Carbon monoxide
# Comment :
# code : MRCC
# method : TBE,cbs

21
static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
# Comment :
# code : Dalton
# method : CC3,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{V};n \rightarrow \pi^\star) 8.49 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.69 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false

20
static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
# Comment :
# code : MRCC
# method : CCSDTQ,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{V};n \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.93 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.72 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.44 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false

20
static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
# Comment :
# code : MRCC
# method : CCSDT,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{V};n \rightarrow \pi^\star) 8.49 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.08 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.74 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false