2020-01-07 15:13:46 +01:00
|
|
|
# Molecule : Formaldehyde
|
|
|
|
|
# Comment :
|
2020-01-12 17:34:32 +01:00
|
|
|
# code : Dalton
|
2020-01-07 15:13:46 +01:00
|
|
|
# method : CC3(Full),aug-cc-pVQZ
|
2020-01-10 16:16:39 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,0
|
2020-01-07 15:13:46 +01:00
|
|
|
|
2020-09-22 10:05:05 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
2020-01-07 15:13:46 +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) 3.96 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.11 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.61 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false
|
|
|
|
|
1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.46 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.09 _ _ false
|
|
|
|
|
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.96 _ _ false
|
|
|
|
|
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.12 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false
|
