2020-02-05 20:01:38 +01:00
|
|
|
# Molecule : Pyridine
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : Th.$^d$,Litt.
|
|
|
|
|
# geom :
|
2020-02-07 10:08:36 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
2020-02-05 20:01:38 +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 B_1 (n \rightarrow \pi^\star) 4.95 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.12 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.60 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.33 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.28 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.42 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.72 _ _ false
|
|
|
|
|
1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 4.96 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.53 _ _ false
|
|
|
|
|
1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.22 _ _ false
|
