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 : ADC(3),aug-cc-pVTZ
|
2020-01-13 11:44:20 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-04 14:19:53 +02:00
|
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
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
|
2020-05-27 10:00:13 +02:00
|
|
|
1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.24 _ _ false
|
|
|
|
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.73 _ _ false
|
|
|
|
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false
|
|
|
|
1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false
|
|
|
|
1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false
|
|
|
|
1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.56 _ _ false
|
|
|
|
1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false
|
|
|
|
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false
|
|
|
|
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false
|
|
|
|
1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.53 _ _ false
|
|
|
|
1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.29 _ _ false
|