2020-02-05 17:09:31 +01:00
|
|
|
# Molecule : Imidazole
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : NEVPT2,aug-cc-pVTZ
|
|
|
|
|
# geom :
|
2020-02-07 10:08:36 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
2020-02-05 17:09:31 +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'' (\pi \rightarrow 3s) 5.93 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.73 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.96 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A' (\pi \rightarrow 3p) 7.00 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.86 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.91 _ _ false
|
|
|
|
|
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.91 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.48 _ _ false
|
