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19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
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# Molecule : Thiophene
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# Comment :
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# code :
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# method : CCSD(T)(a)*,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_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.00 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.16 _ _ false
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1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.20 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.28 _ _ false
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1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.51 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.32 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.50 _ _ true
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