2019-12-17 14:05:42 +01:00
|
|
|
# Molecule : Carbon monoxide
|
|
|
|
|
# Comment :
|
2021-03-29 16:33:35 +02:00
|
|
|
# code :
|
|
|
|
|
# method : CCSD(T)(a)*,aug-cc-pVTZ
|
|
|
|
|
# geom : CC3,aug-cc-pVTZ
|
|
|
|
|
# set : QUEST#1,2
|
2019-12-17 14:05:42 +01:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2019-12-17 14:05:42 +01:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2021-03-29 16:33:35 +02:00
|
|
|
1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.51 _ _ false
|
|
|
|
|
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false
|
|
|
|
|
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false
|
|
|
|
|
1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false
|
2020-11-09 12:49:21 +01:00
|
|
|
1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
|
2021-03-29 16:33:35 +02:00
|
|
|
1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.73 _ _ false
|
