2020-10-24 17:29:14 +02:00
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# Molecule : Octatetraene
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# Comment :
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# code :
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# method : TBE,aug-cc-pVTZ
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2020-10-27 09:18:43 +01:00
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# geom : CC3,cc-pVTZ
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2020-10-24 17:29:14 +02:00
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# set : QUEST#5,0
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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_abs %T1 f is unsafe
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2021-03-29 16:33:35 +02:00
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1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 91.5 1.557 false
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2020-11-04 15:42:53 +01:00
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1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 63.7 _ true
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1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.36 97.5 _ true
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2020-11-03 16:36:32 +01:00
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1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 98.0 _ true
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