2020-02-13 15:20:35 +01:00
|
|
|
# Molecule : Glyoxal
|
|
|
|
|
# Comment :
|
2020-02-14 11:23:53 +01:00
|
|
|
# code : Q-Chem
|
2020-02-13 15:20:35 +01:00
|
|
|
# method : ADC(2),aug-cc-pVTZ
|
2020-03-05 14:53:51 +01:00
|
|
|
# geom : CC3,aug-CC-pVTZ
|
2020-09-09 14:39:46 +02:00
|
|
|
# article : 10.1021/acs.jctc.9b01216
|
2020-02-13 15:20:35 +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
|
2020-05-22 12:14:45 +02:00
|
|
|
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ 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) 6.50 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.18 _ _ false
|
|
|
|
|
1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.39 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false
|
|
|
|
|
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false
|
