2020-01-13 11:41:28 +01:00
|
|
|
# Molecule : Dinitrogen
|
|
|
|
|
# Comment :
|
2020-01-15 17:13:04 +01:00
|
|
|
# code : MRCC
|
2020-02-03 15:07:32 +01:00
|
|
|
# method : CCSDR(3),aug-cc-pVTZ
|
2020-01-13 11:44:20 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-01-13 12:10:37 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
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
|
|
|
|
|
1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.36 _ _ false
|
|
|
|
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false
|
|
|
|
|
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.33 _ _ false
|
|
|
|
|
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.04 _ _ false
|
|
|
|
|
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false
|
|
|
|
|
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false
|
|
|
|
|
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.52 _ _ false
|
