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QUESTDB_website/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat
2020-01-29 17:20:34 +01:00

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# Molecule : Dinitrogen
# Comment :
# code : MRCC
# method : CCSDT,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.31 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.28 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.37 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false