2020-06-26 18:35:38 +02:00
|
|
|
# Molecule : Dinitrogen
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CC2,aug-cc-pVTZ
|
2020-09-15 10:31:34 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,1
|
2020-06-26 18:35:38 +02:00
|
|
|
|
2020-09-22 10:05:05 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
2020-06-26 18:35:38 +02:00
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
|
|
|
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.32 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.86 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.83 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 12.89 _ _ false
|
|
|
|
|
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.96 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.19 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.19 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false
|
