2020-02-04 15:32:01 +01:00
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# Molecule : Butadiene
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# Comment :
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# code :
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# method : FCI,6-31+G(d)
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2020-02-10 16:01:33 +01:00
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# geom : CC3,aug-cc-pVTZ
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2020-09-20 17:53:58 +02:00
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# set : QUEST#3,0
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2020-02-04 15:32:01 +01:00
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2020-10-08 18:36:03 +02:00
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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2020-02-04 15:32:01 +01:00
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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2020-05-22 12:14:45 +02:00
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1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false
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1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.55 _ _ false
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1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.95 _ _ false
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1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.37 _ _ false
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1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.40 _ _ false
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