2020-01-19 17:40:54 +01:00
|
|
|
# Molecule : Carbon monoxide
|
2020-01-13 11:41:28 +01:00
|
|
|
# Comment :
|
2020-01-15 17:13:04 +01:00
|
|
|
# code : MRCC
|
2020-01-13 11:41:28 +01:00
|
|
|
# method : CIS(D),aug-cc-pVTZ
|
2020-01-13 11:44:20 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-01-13 12:10:37 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
2020-01-13 11:41:28 +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) 8.78 _ _ false
|
|
|
|
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.13 _ _ false
|
|
|
|
|
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.41 _ _ false
|
|
|
|
|
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false
|
|
|
|
|
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.71 _ _ false
|
|
|
|
|
1 1 A_1 2 1 \Pi (\mathrm{R}) 12.06 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.63 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false
|
|
|
|
|
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.98 _ _ false
|
