2020-01-07 15:50:59 +01:00
|
|
|
# Molecule : Ketene
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
2020-01-10 11:30:09 +01:00
|
|
|
# method : CC3,aug-cc-pVDZ
|
2020-01-07 15:50:59 +01:00
|
|
|
# geom :
|
2020-01-08 11:10:57 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
2020-01-07 15:50:59 +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_2 (\pi \rightarrow \pi^\star) 3.89 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.83 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.05 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.62 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.63 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\pi \rightarrow 3p) 7.01 _ _ false
|
