2020-02-05 17:54:32 +01:00
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# Molecule : Pyrazine
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# Comment :
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2020-02-10 16:01:33 +01:00
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# code : MOLPRO
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2020-02-05 17:54:32 +01:00
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# method : NEVPT2,aug-cc-pVTZ
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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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2020-02-07 10:08:36 +01:00
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# DOI : 10.1021/acs.jctc.9b01216
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2020-02-05 17:54:32 +01:00
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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_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.17 _ _ false
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1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.77 _ _ false
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1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false
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1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.88 _ _ false
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1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.70 _ _ false
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1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false
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1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.81 _ _ false
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2020-03-05 14:53:51 +01:00
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1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.33 _ _ false
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1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false
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1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.42 _ _ false
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1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.25 _ _ false
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2020-02-05 17:54:32 +01:00
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1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.56 _ _ false
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1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.57 _ _ false
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1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.42 _ _ false
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1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.75 _ _ false
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1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.21 _ _ false
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1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.35 _ _ false
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