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26 lines
2.6 KiB
Plaintext
26 lines
2.6 KiB
Plaintext
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# Molecule : Pyrazine
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# Comment :
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# code :
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# method : SCS-CC2,aug-cc-pVTZ
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# geom :
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# set : QUEST#3,2
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.14 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.02 _ _ false
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1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.66 _ _ false
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1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.95 _ _ false
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1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.85 _ _ false
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1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false
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1 1 A_g 2 1 B_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.22 _ _ false
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1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false
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1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.55 _ _ false
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1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.12 _ _ false
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1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.34 _ _ false
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1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false
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