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23 lines
2.2 KiB
Plaintext
23 lines
2.2 KiB
Plaintext
# Molecule : Thiophene
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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_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.22 _ _ false
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1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.31 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.32 _ _ false
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1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.56 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.38 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.57 _ _ true
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.77 _ _ false
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1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.12 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.16 _ _ false
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