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12 lines
728 B
Plaintext
12 lines
728 B
Plaintext
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# Molecule : Thioformaldehyde
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# Comment :
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# code : MRCC
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# method : FCI,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#1,0
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
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1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.98 _ _ false
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