2020-01-07 15:24:26 +01:00
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# Molecule : Thioformaldehyde
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# Comment :
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2020-01-12 17:34:32 +01:00
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# code : Dalton
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2020-01-07 15:24:26 +01:00
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# method : CC3(Full),aug-cc-pVQZ
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2020-01-10 16:16:39 +01:00
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# geom : CC3,aug-cc-pVTZ
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2020-01-08 11:10:57 +01:00
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# DOI : 10.1021/acs.jctc.8b00406,true
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2020-01-07 15:24:26 +01:00
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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 A_2 (n \rightarrow \pi^\star) 2.21 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.95 _ _ false
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2020-01-14 14:09:51 +01:00
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1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false
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2020-01-07 15:24:26 +01:00
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.39 _ _ false
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1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false
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