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Fix bad DOI
This commit is contained in:
parent
b62e1f1a72
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# code :
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# method : ADC(2),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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@ -3,7 +3,7 @@
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# code :
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# method : ADC(3),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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@ -3,7 +3,7 @@
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# code :
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# method : CC(3),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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@ -3,7 +3,7 @@
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# code :
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# method : CC2,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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@ -3,7 +3,7 @@
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# code :
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# method : CCSDT-3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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@ -3,7 +3,7 @@
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# code :
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# method : CCSD,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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@ -3,7 +3,7 @@
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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 : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : CIS(D$_\infty$),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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@ -3,7 +3,7 @@
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# code :
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# method : STEOM,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : ADC(2),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : ADC(3),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : CC(3),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : CC2,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : CCSDT-3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : CCSDTQ,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : CCSD,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# 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 : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : CIS(D$_\infty$),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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@ -3,7 +3,7 @@
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# code :
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# method : STEOM,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : ADC(2),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : ADC(3),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : CC(3),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : CC2,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : CCSDT-3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : CCSD,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# 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 : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : CIS(D$_\infty$),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : STEOM,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : TBE,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : ADC(2),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : ADC(3),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : CC(3),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : CC2,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : CCSDT-3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : CCSDTQ,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : CCSDT,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : CCSD,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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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# 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 : 110.1021/acs.jctc.8b00406,true
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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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# code :
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# method : CIS(D$_\infty$),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 110.1021/acs.jctc.8b00406,true
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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
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : STEOM,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CIS(D$_\infty$),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : STEOM,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CIS(D$_\infty$),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : STEOM,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CIS(D$_\infty$),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : STEOM,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDTQ,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CIS(D$_\infty$),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : STEOM,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDTQ,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CIS(D$_\infty$),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : STEOM,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CIS(D$_\infty$),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : STEOM,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 110.1021/acs.jctc.8b00406,true
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user