mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-26 22:21:53 +02:00
20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
# Molecule : Glyoxal
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CC3,6-31+G(d)
|
|
# 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) 2.94 _ _ false
|
|
1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.34 _ _ 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) 6.81 _ _ false
|
|
1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.72 _ _ false
|
|
1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false
|
|
1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.97 _ _ false
|
|
1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.22 _ _ false
|
|
1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false
|