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Add streptocyanine-c1
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static/data/abs/streptocyanine-c1_CC3_aug-cc-pVDZ.dat
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static/data/abs/streptocyanine-c1_CC3_aug-cc-pVDZ.dat
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# Molecule : Streptocyanine-C1
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# Comment :
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# code :
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# method : CC3,aug-cc-pVDZ
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# geom :
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# DOI :
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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) 7.14 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.48 _ _ false
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static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat
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static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat
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# Molecule : Streptocyanine-C1
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# Comment :
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# code :
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# method : CC3,aug-cc-pVTZ
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# geom :
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# DOI :
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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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static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat
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static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat
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# Molecule : Streptocyanine-C1
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# Comment :
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# code :
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# method : CCSDT,aug-cc-pVDZ
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# geom :
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# DOI :
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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) 7.12 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false
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static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat
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static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat
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@ -0,0 +1,12 @@
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# Molecule : Streptocyanine-C1
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# Comment :
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# code :
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# method : CCSDT,aug-cc-pVTZ
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# geom :
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# DOI :
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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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static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVDZ.dat
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static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVDZ.dat
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# Molecule : Streptocyanine-C1
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# Comment :
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# code :
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# method : exFCI,aug-cc-pVDZ
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# geom :
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# DOI :
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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) 7.14 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false
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static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVTZ.dat
Normal file
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static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVTZ.dat
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@ -0,0 +1,12 @@
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# Molecule : Streptocyanine-C1
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# Comment :
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# code :
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# method : exFCI,aug-cc-pVTZ
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# geom :
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# DOI :
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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) 7.1 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.52 _ _ false
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