2020-01-19 17:40:54 +01:00
|
|
|
# Molecule : Carbon monoxide
|
2019-12-18 16:52:13 +01:00
|
|
|
# Comment :
|
2019-12-18 19:32:28 +01:00
|
|
|
# code : MRCC
|
2020-09-09 13:31:44 +02:00
|
|
|
# method : TBE,aug-cc-pVTZ
|
2019-12-18 19:28:00 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,0
|
2019-12-18 16:52:13 +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
|
2020-06-24 15:17:18 +02:00
|
|
|
1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 93.1 0.168 false
|
2020-05-27 10:00:13 +02:00
|
|
|
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.92 93.3 _ false
|
|
|
|
|
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 91.8 _ false
|
|
|
|
|
1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.95 91.5 0.003 false
|
|
|
|
|
1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.52 92.9 0.200 false
|
2020-06-24 15:17:18 +02:00
|
|
|
1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.72 92.4 0.106 false
|
2020-05-27 10:00:13 +02:00
|
|
|
1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false
|
|
|
|
|
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false
|
|
|
|
|
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 98.4 _ false
|
|
|
|
|
1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 97.5 _ false
|
|
|
|
|
1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.47 98.0 _ false
|
