mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-27 14:41:50 +02:00
22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
|
# Molecule : Dinitrogen
|
||
|
# Comment :
|
||
|
# code :
|
||
|
# method : exFCI,aug-cc-pVTZ
|
||
|
# geom :
|
||
|
# DOI :
|
||
|
|
||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||
|
1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.34 _ _ false
|
||
|
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false
|
||
|
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.29 _ _ false
|
||
|
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 _ _ false
|
||
|
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.03 _ _ false
|
||
|
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false
|
||
|
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.46 _ _ false
|
||
|
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.7 _ _ false
|
||
|
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.01 _ _ false
|
||
|
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false
|
||
|
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false
|