2019-12-17 14:05:42 +01:00
|
|
|
# Molecule : Carbon monoxide
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
2019-12-18 17:35:27 +01:00
|
|
|
# method : expermental
|
2019-12-17 14:05:42 +01:00
|
|
|
# geom :
|
2019-12-18 17:29:04 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
2019-12-17 14:05:42 +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
|
|
|
|
|
1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.51 _ _ false
|
|
|
|
|
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false
|
|
|
|
|
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.23 _ _ false
|
|
|
|
|
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.78 _ _ false
|
|
|
|
|
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.4 _ _ false
|
|
|
|
|
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.53 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.32 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.51 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.36 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.4 _ _ false
|
