2020-07-23 17:27:44 +02:00
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# Molecule : Hexatriene
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# Comment :
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# code :
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# method : ADC(2.5),aug-cc-pVTZ
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2020-09-01 17:39:29 +02:00
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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#5,0
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2020-07-23 17:27:44 +02:00
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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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2020-09-15 09:32:40 +02:00
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1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false
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2020-09-21 17:03:58 +02:00
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1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ true
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2020-09-15 09:32:40 +02:00
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1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.66 _ _ false
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1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.81 _ _ false
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1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ false
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1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.26 _ _ false
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