mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-03 09:56:08 +02:00
19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Glyoxal
|
|
# Comment :
|
|
# code : Q-CHEM
|
|
# method : ADC(2.5),aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,1
|
|
|
|
# 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 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false
|
|
1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.25 _ _ false
|
|
1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.65 _ _ false
|
|
1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false
|
|
1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.40 _ _ false
|
|
1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false
|
|
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false
|
|
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false
|