2019-12-17 14:39:51 +01:00
|
|
|
# Molecule : Thioformaldehyde
|
|
|
|
|
# Comment :
|
2019-12-18 19:32:28 +01:00
|
|
|
# code : MRCC
|
2020-09-09 10:00:19 +02:00
|
|
|
# method : FCI,aug-cc-pVTZ
|
2019-12-18 19:28:00 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,0
|
2019-12-17 14:39:51 +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) 2.22 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.96 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.4 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ 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) 5.6 _ _ false
|
