2020-02-11 17:43:45 +01:00
|
|
|
# Molecule : Glyoxal
|
|
|
|
|
# Comment :
|
2020-02-14 11:23:53 +01:00
|
|
|
# code : CFOUR
|
2020-02-11 17:43:45 +01:00
|
|
|
# method : CC3(FC),6-31+G(d)
|
2020-03-05 14:53:51 +01:00
|
|
|
# geom : CC3,aug-CC-pVTZ
|
2020-02-14 11:23:53 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216,true
|
2020-02-11 17:43:45 +01:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
|
|
|
1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.34 _ _ false
|
2020-03-19 16:26:51 +01:00
|
|
|
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true
|
2020-02-11 17:43:45 +01:00
|
|
|
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.81 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_u (n \rightarrow3p) 7.72 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.97 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.22 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false
|
