2019-12-17 14:02:27 +01:00
|
|
|
# Molecule : Dinitrogen
|
|
|
|
|
# Comment :
|
2019-12-18 19:32:28 +01:00
|
|
|
# code : MRCC
|
2019-12-17 14:02:27 +01:00
|
|
|
# method : CCSDT,aug-cc-pVTZ
|
2019-12-18 19:28:00 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2019-12-18 17:29:04 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
2019-12-17 14:02:27 +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
|
2020-05-22 12:14:45 +02:00
|
|
|
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.14 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false
|
|
|
|
|
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.45 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 _ _ false
|
