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 : Dalton
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2019-12-17 14:02:27 +01:00
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# method : CC3,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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2021-03-29 16:33:35 +02:00
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1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 92.6 _ false
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1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 97.2 _ false
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1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 95.9 0.000 false
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1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 92.2 _ false
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1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.22 82.9 0.458 false
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1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 92.8 0.296 false
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1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.49 87.4 0.000 false
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 99.3 _ false
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1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.04 98.4 _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 99.3 _ false
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1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 98.8 _ false
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