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Fix streptocyanine-C1
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# Molecule : Streptocyanine
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# Molecule : Streptocyanine-C1
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# Comment :
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# code : MRCC
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# method : ADC(2),aug-cc-pVTZ
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# Molecule : Streptocyanine
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# Molecule : Streptocyanine-C1
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# Comment :
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# code : MRCC
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# method : ADC(3),aug-cc-pVTZ
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# Molecule : Streptocyanine
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# Molecule : Streptocyanine-C1
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# Comment :
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# code : MRCC
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# method : CC2,aug-cc-pVTZ
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# Molecule : Streptocyanine
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# Molecule : Streptocyanine-C1
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# Comment :
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# code : MRCC
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# method : CCSDR(3),aug-cc-pVTZ
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# Molecule : Streptocyanine
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# Molecule : Streptocyanine-C1
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# Comment :
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# code : MRCC
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# method : CCSDT-3,aug-cc-pVTZ
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# Molecule : Streptocyanine
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# Molecule : Streptocyanine-C1
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# Comment :
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# code : MRCC
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# method : CCSD,aug-cc-pVTZ
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# Molecule : Streptocyanine
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# Molecule : Streptocyanine-C1
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# Comment :
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# code : MRCC
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# method : CIS(D),aug-cc-pVTZ
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# Molecule : Streptocyanine
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# Molecule : Streptocyanine-C1
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# Comment :
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# code : MRCC
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# method : CIS(D∞),aug-cc-pVTZ
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# Molecule : Streptocyanine
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# Molecule : Streptocyanine-C1
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# Comment :
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# code : MRCC
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# method : STEOM-CCSD,aug-cc-pVTZ
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# Molecule : Streptocyanine
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# Molecule : Streptocyanine-C1
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# Comment :
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# code :
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# method : TBE(FC),aug-cc-pVTZ
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# Molecule : Streptocyanine-C1
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# Comment :
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# code :
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# code : Dalton
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# method : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.13 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.48 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false
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# Molecule : Streptocyanine-C1
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# Comment :
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# code :
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# code : MRCC
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# method : CCSDT,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.11 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.11 _ _ false
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false
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@ -1,12 +0,0 @@
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# Molecule : Streptocyanine
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# Comment :
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# code : Dalton
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# method : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false
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@ -1,12 +0,0 @@
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# Molecule : Streptocyanine
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# Comment :
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# code : MRCC
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# method : CCSDT,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.11 _ _ false
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false
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@ -1,12 +0,0 @@
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# Molecule : Streptocyanine
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# Comment :
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# code :
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# method : CIS(D∞),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false
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