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
|
2020-02-03 15:07:32 +01:00
|
|
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
2020-01-13 11:44:20 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,0
|
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) 8.55 _ _ false
|
|
|
|
|
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false
|
|
|
|
|
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false
|
|
|
|
|
1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.14 _ _ false
|
|
|
|
|
1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false
|
|
|
|
|
1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 12.00 _ _ false
|
|
|
|
|
1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false
|
|
|
|
|
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.37 _ _ false
|
|
|
|
|
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.21 _ _ false
|
|
|
|
|
1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false
|
|
|
|
|
1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.73 _ _ false
|
