mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-03 20:53:59 +01:00
24 lines
2.4 KiB
Plaintext
24 lines
2.4 KiB
Plaintext
# Molecule : Formaldehyde
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : FCI,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#1,0
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.98 _ _ 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) 8.13 _ _ 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) 8.67 _ _ false
|
|
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.22 _ _ false
|
|
1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.43 _ _ 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) 6.06 _ _ false
|
|
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.06 _ _ false
|
|
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.94 _ _ false
|
|
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.10 _ _ false
|
|
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.42 _ _ false
|