mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
13 lines
862 B
Plaintext
13 lines
862 B
Plaintext
# Molecule : Pyrazine
|
|
# Comment :
|
|
# code :
|
|
# method : CASPT2,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#2,0
|
|
|
|
# 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 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.81 _ _ false
|
|
1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false
|