2020-01-07 14:59:38 +01:00
|
|
|
# Molecule : Carbon monoxide
|
|
|
|
|
# Comment :
|
2020-01-12 17:34:32 +01:00
|
|
|
# code : Dalton
|
2020-03-15 17:49:22 +01:00
|
|
|
# method : CC3(FC),aug-cc-pVDZ
|
2020-01-10 16:16:39 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-01-08 11:10:57 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
2020-01-07 14:59:38 +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
|
2020-03-27 14:35:01 +01:00
|
|
|
1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.57 _ _ false
|
|
|
|
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false
|
|
|
|
|
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.23 _ _ false
|
|
|
|
|
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false
|
|
|
|
|
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false
|
|
|
|
|
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.74 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.37 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.89 _ _ false
|
|
|
|
|
1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.39 _ _ false
|
