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22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Dinitrogen
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# Comment :
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# code :
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# method : SCS-CC2,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};\pi \rightarrow \pi^\star) 9.48 _ _ false
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1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false
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1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.75 _ _ false
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1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R};\pi \rightarrow 3p) 13.06 _ _ false
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1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.37 _ _ false
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1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.12 _ _ false
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1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.97 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false
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1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.33 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.35 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false
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