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18 lines
1.5 KiB
Plaintext
18 lines
1.5 KiB
Plaintext
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# Molecule : Dinitrogen
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# Comment :
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# code :
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# method : CCSD(T)(a)*,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#1,2
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.35 _ _ false
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1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false
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1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.33 _ _ false
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1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.03 _ _ false
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1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.30 _ _ false
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1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false
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1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.50 _ _ false
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