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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 : CFOUR
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# method : CC3,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) 5.65 87.6 0.070 false
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 91.5 0.079 false
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1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.14 92.6 _ false
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1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.14 90.1 0.010 false
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1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.25 91.8 _ false
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1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.50 92.8 0.000 false
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1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 92.4 0.082 false
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.35 86.5 0.314 true
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 98.2 _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.77 97.7 _ false
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1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.95 96.6 _ false
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1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.09 97.5 _ false
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