mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
# Molecule : Dinitrogen
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : CCSDT,aug-cc-pVQZ
|
|
# 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 (n \rightarrow \pi^\star) 9.31 _ _ false
|
|
1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false
|
|
1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.28 _ _ false
|
|
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false
|
|
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false
|
|
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.37 _ _ false
|
|
1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false
|
|
1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false
|
|
1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false
|