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19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Glyoxal
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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 : CC3,aug-cc-pVTZ
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# set : QUEST#3,2
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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 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.11 _ _ false
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1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.57 _ _ false
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1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.98 _ _ false
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1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.57 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.72 _ _ false
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1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false
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1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false
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1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false
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