2020-02-15 17:40:52 +01:00
|
|
|
# Molecule : Carbon monoxyde
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
2020-02-15 17:43:30 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
|
|
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
2020-02-15 17:40:52 +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 (\mathrm{V};n \rightarrow \pi^\star) 8.55 _ _ false
|
|
|
|
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false
|
|
|
|
|
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false
|
|
|
|
|
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.14 _ _ false
|
|
|
|
|
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false
|
|
|
|
|
1 1 A_1 1 1 \Pi (\mathrm{R}) 12.00 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.37 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.21 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.73 _ _ false
|
