2020-03-10 18:31:13 +01:00
|
|
|
# Molecule : Dinitrogen
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CCSDT,6-31+G(d)
|
|
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-04 14:19:53 +02:00
|
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
2020-03-10 18:31:13 +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 (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.48 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.26 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.51 _ _ false
|
|
|
|
|
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.82 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.09 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.78 _ _ false
|
