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Fix streptocyanine-C1

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This commit is contained in:
Mickaël Véril 2020-02-26 16:23:59 +01:00
parent 93a2cffc5a
commit ad2238c664
15 changed files with 20 additions and 56 deletions
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2
static/data/abs/streptocyanine_ADC(2)_aug-cc-pVTZ.dat → static/data/abs/streptocyanine-C1_ADC(2)_aug-cc-pVTZ.dat
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@ -1,4 +1,4 @@
# Molecule : Streptocyanine # Molecule : Streptocyanine-C1
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ

2
static/data/abs/streptocyanine_ADC(3)_aug-cc-pVTZ.dat → static/data/abs/streptocyanine-C1_ADC(3)_aug-cc-pVTZ.dat
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# Molecule : Streptocyanine # Molecule : Streptocyanine-C1
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : ADC(3),aug-cc-pVTZ # method : ADC(3),aug-cc-pVTZ

2
static/data/abs/streptocyanine_CC2_aug-cc-pVTZ.dat → static/data/abs/streptocyanine-C1_CC2_aug-cc-pVTZ.dat
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# Molecule : Streptocyanine # Molecule : Streptocyanine-C1
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : CC2,aug-cc-pVTZ # method : CC2,aug-cc-pVTZ

2
static/data/abs/streptocyanine_CCSDR(3)_aug-cc-pVTZ.dat → static/data/abs/streptocyanine-C1_CCSDR(3)_aug-cc-pVTZ.dat
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# Molecule : Streptocyanine # Molecule : Streptocyanine-C1
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : CCSDR(3),aug-cc-pVTZ # method : CCSDR(3),aug-cc-pVTZ

2
static/data/abs/streptocyanine_CCSDT-3_aug-cc-pVTZ.dat → static/data/abs/streptocyanine-C1_CCSDT-3_aug-cc-pVTZ.dat
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# Molecule : Streptocyanine # Molecule : Streptocyanine-C1
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : CCSDT-3,aug-cc-pVTZ # method : CCSDT-3,aug-cc-pVTZ

2
static/data/abs/streptocyanine_CCSD_aug-cc-pVTZ.dat → static/data/abs/streptocyanine-C1_CCSD_aug-cc-pVTZ.dat
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# Molecule : Streptocyanine # Molecule : Streptocyanine-C1
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : CCSD,aug-cc-pVTZ # method : CCSD,aug-cc-pVTZ

2
static/data/abs/streptocyanine_CIS(D)_aug-cc-pVTZ.dat → static/data/abs/streptocyanine-C1_CIS(D)_aug-cc-pVTZ.dat
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@ -1,4 +1,4 @@
# Molecule : Streptocyanine # Molecule : Streptocyanine-C1
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : CIS(D),aug-cc-pVTZ # method : CIS(D),aug-cc-pVTZ

2
static/data/abs/streptocyanine_CIS(D-infty)_aug-cc-pVTZ.dat → static/data/abs/streptocyanine-C1_CIS(D∞)_aug-cc-pVTZ.dat
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# Molecule : Streptocyanine # Molecule : Streptocyanine-C1
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : CIS(D∞),aug-cc-pVTZ # method : CIS(D∞),aug-cc-pVTZ

2
static/data/abs/streptocyanine_STEOM-CCSD_aug-cc-pVTZ.dat → static/data/abs/streptocyanine-C1_STEOM-CCSD_aug-cc-pVTZ.dat
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# Molecule : Streptocyanine # Molecule : Streptocyanine-C1
# Comment : # Comment :
# code : MRCC # code : MRCC
# method : STEOM-CCSD,aug-cc-pVTZ # method : STEOM-CCSD,aug-cc-pVTZ

2
static/data/abs/streptocyanine_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/streptocyanine-C1_TBE(FC)_aug-cc-pVTZ.dat
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# Molecule : Streptocyanine # Molecule : Streptocyanine-C1
# Comment : # Comment :
# code : # code :
# method : TBE(FC),aug-cc-pVTZ # method : TBE(FC),aug-cc-pVTZ

8
static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat
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# Molecule : Streptocyanine-C1 # Molecule : Streptocyanine-C1
# Comment : # Comment :
# code : # code : Dalton
# method : CC3,aug-cc-pVTZ # method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.13 _ _ false 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 (\pi \rightarrow \pi^\star) 5.48 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false

8
static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat
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@ -1,12 +1,12 @@
# Molecule : Streptocyanine-C1 # Molecule : Streptocyanine-C1
# Comment : # Comment :
# code : # code : MRCC
# method : CCSDT,aug-cc-pVTZ # method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.11 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.11 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false

12
static/data/abs/streptocyanine_CC3_aug-cc-pVTZ.dat
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@ -1,12 +0,0 @@
# Molecule : Streptocyanine
# 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 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) 5.48 _ _ false

12
static/data/abs/streptocyanine_CCSDT_aug-cc-pVTZ.dat
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@ -1,12 +0,0 @@
# Molecule : Streptocyanine
# 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 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.11 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false

12
static/data/abs/streptocyanine_CIS(D∞)_aug-cc-pVTZ.dat
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@ -1,12 +0,0 @@
# Molecule : Streptocyanine
# Comment :
# code :
# method : CIS(D∞),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) 7.00 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false