2019-12-17 14:29:21 +01:00
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# Molecule : Formaldehyde
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# Comment :
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2019-12-18 19:32:28 +01:00
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# code : MRCC
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2019-12-17 14:29:21 +01:00
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# method : CCSDT,aug-cc-pVTZ
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2019-12-18 19:28:00 +01:00
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# geom : CC3,aug-cc-pVTZ
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2020-09-20 17:53:58 +02:00
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# set : QUEST#1,0
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2019-12-17 14:29:21 +01:00
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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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2019-12-17 14:29:21 +01:00
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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_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false
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2020-03-27 14:35:01 +01:00
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.16 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.07 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.61 _ _ false
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2021-03-29 16:33:35 +02:00
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1 1 A_1 1 1 B_1 (\mathrm{V}) 9.17 _ _ false
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2020-03-27 14:35:01 +01:00
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.49 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false
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1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.02 _ _ false
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1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.90 _ _ false
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1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.06 _ _ false
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2021-03-29 16:33:35 +02:00
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1 1 A_1 1 3 B_1 (\mathrm{R}) 8.40 _ _ false
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