2019-11-12 20:07:36 +01:00
|
|
|
# Molecule : Carbon monoxide
|
|
|
|
|
# Comment : Absorption energies of the carbon monoxide molecule
|
|
|
|
|
# code : MRCC
|
|
|
|
|
# method : CCSDT,aug-cc-pVTZ
|
|
|
|
|
# geom : CC3,aug-cc-pVTZ
|
|
|
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
|
|
|
|
|
|
|
|
|
# Initial state Final state Energies (eV)
|
|
|
|
|
####################### ####################### ###############
|
2019-11-17 17:43:01 +01:00
|
|
|
# Number Spin Symm Number Spin Symm E_abs
|
|
|
|
|
1 1 A_1 1 1 \Pi 8.49
|
|
|
|
|
1 1 A_1 1 1 \Sigma^- 9.94
|
|
|
|
|
1 1 A_1 1 1 \Delta 10.08
|
|
|
|
|
1 1 A_1 1 1 \Sigma^+ 10.99
|
|
|
|
|
1 1 A_1 2 1 \Sigma^+ 11.54
|
|
|
|
|
1 1 A_1 2 1 \Pi 11.74
|
|
|
|
|
1 1 A_1 1 3 \Pi 6.3
|
|
|
|
|
1 1 A_1 1 3 \Sigma^+ 8.42
|
|
|
|
|
1 1 A_1 1 3 \Delta 9.26
|
|
|
|
|
1 1 A_1 2 3 \Sigma^+ 10.5
|
