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28 lines
2.9 KiB
Plaintext
28 lines
2.9 KiB
Plaintext
# Molecule : Pyrazine
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# Comment :
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# code : Dalton
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# method : CCSD,aug-cc-pVTZ
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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} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.23 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false
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1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.83 _ _ false
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1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.14 _ _ false
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1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.96 _ _ false
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1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.26 _ _ false
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1 1 A_g 2 1 B_{2u} (\mathrm{R};n \rightarrow 3p) 7.44 _ _ false
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1 1 A_g 2 1 B_{1u} (\mathrm{R};n \rightarrow 3p) 7.60 _ _ false
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1 1 A_g 3 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.20 _ _ true
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1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.70 _ _ false
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1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ false
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1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.40 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.16 _ _ false
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1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.21 _ _ false
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1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false
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