mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
# Molecule : Glyoxal
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CC3(Full),aug-cc-pVQZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,0
|
|
|
|
# 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 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.87 _ _ false
|
|
1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false
|
|
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true
|
|
1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false
|
|
1 1 A_g 1 1 B_u (n \rightarrow3p) 7.73 _ _ false
|
|
1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false
|
|
1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false
|
|
1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false
|
|
1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false
|