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25 lines
2.5 KiB
Plaintext
25 lines
2.5 KiB
Plaintext
# Molecule : Pyrazine
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# Comment :
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# code : CFOUR
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# method : CC3(Full),aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,0
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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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1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.13 _ _ false
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1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.97 _ _ false
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1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false
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1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.71 _ _ false
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1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false
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1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.30 _ _ false
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1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.49 _ _ false
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1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false
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1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false
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1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false
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1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false
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1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.93 _ _ false
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1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.07 _ _ false
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1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.28 _ _ false
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