2019-11-12 15:21:35 +01:00
|
|
|
# Molecule : Dinitrogen
|
2019-11-12 19:25:21 +01:00
|
|
|
# Comment : Absorption energies of the dinitrogen molecule
|
|
|
|
|
# code : MRCC
|
2019-11-12 15:21:35 +01:00
|
|
|
# method : CCSDT,aug-cc-pVQZ
|
2019-11-12 19:25:21 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
|
|
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
2019-11-12 15:21:35 +01:00
|
|
|
|
|
|
|
|
# Initial state Final state Energies (eV)
|
|
|
|
|
####################### ####################### ###############
|
|
|
|
|
# Spin Number Symm Spin Number Symm E_abs
|
|
|
|
|
1 1 A_1 1 1 \Pi_g 9.31
|
|
|
|
|
1 1 A_1 1 1 \Sigma_u^- 9.88
|
|
|
|
|
1 1 A_1 1 1 \Delta_u 10.28
|
|
|
|
|
1 1 A_1 1 1 \Sigma_g^+ 12.89
|
|
|
|
|
1 1 A_1 1 1 \Sigma_u^+ 13.09
|
|
|
|
|
1 1 A_1 2 1 \Pi_u 13.37
|
|
|
|
|
1 1 A_1 1 3 \Sigma_u^+ 7.71
|
|
|
|
|
1 1 A_1 1 3 \Pi_g 8.04
|
|
|
|
|
1 1 A_1 1 3 \Delta_u 8.87
|
