2020-01-07 13:45:34 +01:00
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# Molecule : Hydrogen sulfide
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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 14:47:57 +01:00
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# method : CC3(Full),d-aug-cc-pV5Z
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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 13:45:34 +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 4p) 6.11 _ _ false
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1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.75 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.94 _ _ false
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