2020-06-26 18:35:38 +02:00
|
|
|
# Molecule : Glyoxal
|
|
|
|
# Comment :
|
|
|
|
# code :
|
|
|
|
# method : CC3,aug-cc-pVTZ
|
2020-09-15 10:31:34 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-14 16:31:51 +02:00
|
|
|
# article : 10.1021/acs.jpclett.9b03652
|
2020-06-26 18:35:38 +02:00
|
|
|
|
|
|
|
# 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_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 _ _ false
|
|
|
|
1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false
|
|
|
|
1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false
|
|
|
|
1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.67 _ _ false
|
|
|
|
1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false
|
|
|
|
1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false
|
|
|
|
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false
|
|
|
|
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false
|