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 :
|
|
# method : SCS-CC2,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,2
|
|
|
|
# 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) 3.11 _ _ false
|
|
1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.57 _ _ false
|
|
1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.98 _ _ false
|
|
1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.57 _ _ false
|
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.72 _ _ false
|
|
1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false
|
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false
|
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false
|