2020-10-05 17:30:21 +02:00
|
|
|
# Molecule : Dinitrogen
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
|
2020-10-27 17:26:26 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-10-05 17:30:21 +02:00
|
|
|
# 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) 9.55 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.24 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.63 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R};\pi \rightarrow 3p) 13.33 _ _ false
|
2020-10-19 18:52:09 +02:00
|
|
|
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.64 _ _ false
|
2020-10-05 17:30:21 +02:00
|
|
|
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.41 _ _ false
|
2020-10-19 18:52:09 +02:00
|
|
|
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 14.03 _ _ false
|
2020-10-05 17:30:21 +02:00
|
|
|
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) 8.43 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.21 _ _ false
|
