10
0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-11-03 20:53:59 +01:00
QUESTDB_website/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat

22 lines
2.1 KiB
Plaintext

# Molecule : Dinitrogen
# Comment :
# code : MRCC
# method : ADC(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,0
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# 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) 9.16 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.74 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.98 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.77 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.36 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.14 _ _ false