mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 06:14:38 +01:00
22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Dinitrogen
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#1,0
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 9.37 _ _ false
|
|
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.09 _ _ false
|
|
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.56 _ _ false
|
|
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.13 _ _ false
|
|
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.43 _ _ false
|
|
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.22 _ _ false
|
|
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.73 _ _ false
|
|
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false
|
|
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.16 _ _ false
|
|
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.94 _ _ false
|
|
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false
|