2019-12-17 14:02:27 +01:00
|
|
|
# Molecule : Dinitrogen
|
|
|
|
|
# Comment :
|
2019-12-18 19:32:28 +01:00
|
|
|
# code : MRCC
|
2020-09-09 10:00:19 +02:00
|
|
|
# method : FCI,aug-cc-pVTZ
|
2019-12-18 19:28:00 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-09 14:39:46 +02:00
|
|
|
# article : 10.1021/acs.jctc.8b00406
|
2019-12-17 14:02:27 +01:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-05-22 12:14:45 +02:00
|
|
|
1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.34 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.29 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.03 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false
|
|
|
|
|
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.46 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.01 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false
|
