2020-01-07 15:24:26 +01:00
|
|
|
# Molecule : Thioformaldehyde
|
|
|
|
|
# Comment :
|
2020-01-12 17:34:32 +01:00
|
|
|
# code : Dalton
|
2020-03-15 17:49:22 +01:00
|
|
|
# method : CC3(FC),aug-cc-pVDZ
|
2020-01-10 16:16:39 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-04 14:19:53 +02:00
|
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
2020-01-07 15:24:26 +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
|
2020-03-27 14:35:01 +01:00
|
|
|
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.27 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.80 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.64 _ _ false
|
