2019-12-17 14:05:42 +01:00
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# Molecule : Carbon monoxide
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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 14:05:42 +01:00
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# method : CCSDTQ,aug-cc-pVDZ
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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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2019-12-18 17:29:04 +01:00
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# DOI : 10.1021/acs.jctc.8b00406
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2019-12-17 14:05:42 +01:00
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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 1 1 \Pi (n \rightarrow \pi^\star) 8.56 _ _ false
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1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false
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1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.17 _ _ false
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1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.93 _ _ false
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1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false
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2020-01-19 17:03:43 +01:00
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1 1 A_1 2 1 \Pi (\mathrm{R}) 11.76 _ _ false
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2019-12-17 14:05:42 +01:00
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1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false
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1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false
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1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false
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1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false
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