2019-12-17 14:29:21 +01:00
|
|
|
# Molecule : Formaldehyde
|
|
|
|
|
# Comment :
|
2019-12-18 19:32:28 +01:00
|
|
|
# code : Dalton
|
2019-12-17 14:29:21 +01:00
|
|
|
# method : CC3,aug-cc-pVDZ
|
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 14:29:21 +01:00
|
|
|
|
2020-09-22 10:05:05 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
2019-12-17 14:29:21 +01:00
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# 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) 4.00 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.02 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.08 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.31 _ _ false
|
|
|
|
|
1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.91 _ _ false
|
|
|
|
|
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.84 _ _ false
|
|
|
|
|
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 7.97 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false
|
