2020-02-05 09:53:40 +01:00
|
|
|
# Molecule : Glyoxal
|
|
|
|
|
# Comment :
|
2020-02-10 16:01:33 +01:00
|
|
|
# code : MOLPRO
|
2020-02-05 09:53:40 +01:00
|
|
|
# method : NEVPT2,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
|
2020-05-22 12:14:45 +02:00
|
|
|
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false
|
2020-09-21 17:03:58 +02:00
|
|
|
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ true
|
2020-05-22 12:14:45 +02:00
|
|
|
1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.64 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.84 _ _ 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) 3.99 _ _ 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) 6.33 _ _ false
|
