2020-09-15 15:27:25 +02:00
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# Molecule : Pyrazine
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# Comment :
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2021-03-29 16:33:35 +02:00
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# code :
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# method : CCSD(T)(a)*,aug-cc-pVTZ
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2020-09-15 15:27:25 +02:00
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# geom : CC3,aug-cc-pVTZ
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2021-03-29 16:33:35 +02:00
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# set : QUEST#3,0
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2020-09-15 15:27:25 +02:00
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2020-10-08 18:36:03 +02:00
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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2020-09-15 15:27:25 +02:00
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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2021-03-29 16:33:35 +02:00
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1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.21 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.04 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.85 _ _ false
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1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.70 _ _ false
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1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.85 _ _ false
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1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.91 _ _ false
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1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.22 _ _ false
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1 1 A_g 2 1 B_{2u} (\mathrm{R};n \rightarrow 3p) 7.31 _ _ false
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1 1 A_g 2 1 B_{1u} (\mathrm{R};n \rightarrow 3p) 7.50 _ _ false
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1 1 A_g 3 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.00 _ _ true
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