2020-02-05 09:53:40 +01:00
|
|
|
# Molecule : Glyoxal
|
|
|
|
|
# Comment :
|
2020-02-10 16:01:33 +01:00
|
|
|
# code : CFOUR
|
2020-02-05 09:53:40 +01:00
|
|
|
# method : CC3,aug-cc-pVTZ
|
2020-02-10 16:01:33 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#3,0
|
2020-02-05 09:53:40 +01:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-02-05 09:53:40 +01:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2021-03-29 16:33:35 +02:00
|
|
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.88 91.0 0.000 false
|
|
|
|
|
1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.27 88.3 _ false
|
|
|
|
|
1 1 A_g 2 1 A_g (\mathrm{V};double) 6.76 0.5 0.000 false
|
|
|
|
|
1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.58 83.9 _ false
|
|
|
|
|
1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.67 91.7 0.095 false
|
|
|
|
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.49 97.6 _ false
|
|
|
|
|
1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 3.90 97.4 _ false
|
|
|
|
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 98.5 _ false
|
|
|
|
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 98.8 _ false
|
