2019-12-17 14:02:27 +01:00
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# Molecule : Dinitrogen
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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 14:02:27 +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 14:02:27 +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 14:02:27 +01:00
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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2020-05-22 12:14:45 +02:00
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1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 _ _ false
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1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false
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1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false
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1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false
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2020-10-16 17:34:32 +02:00
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1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.14 _ _ false
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2020-05-22 12:14:45 +02:00
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1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false
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2020-10-16 17:34:32 +02:00
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1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.45 _ _ false
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2020-05-22 12:14:45 +02:00
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false
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1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 _ _ false
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