2020-10-05 17:30:21 +02:00
|
|
|
# Molecule : Dinitrogen
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : SOS-CC2,aug-cc-pVTZ
|
|
|
|
|
# geom :
|
|
|
|
|
# set : QUEST#1,2
|
|
|
|
|
|
2020-10-12 17:22:27 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-10-05 17:30:21 +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};\pi \rightarrow \pi^\star) 9.51 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.69 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R};\pi \rightarrow 3p) 13.16 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.47 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.23 _ _ false
|
|
|
|
|
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.98 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.49 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.40 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.37 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false
|
