2020-09-15 15:27:25 +02:00
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# Molecule : Butadiene
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# Comment :
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# code : Q-CHEM
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# method : ADC(2.5),aug-cc-pVTZ
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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#3,1
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2020-09-15 15:27:25 +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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1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false
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1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ 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) 6.50 _ _ false
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2020-09-15 15:27:25 +02:00
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1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.54 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.67 _ _ false
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1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.47 _ _ false
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1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.27 _ _ false
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1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false
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1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.16 _ _ false
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