mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-12 17:13:53 +01:00
26 lines
2.6 KiB
Plaintext
26 lines
2.6 KiB
Plaintext
# Molecule : Pyridine
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CC3,aug-cc-pVQZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,0
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.96 _ _ false
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.17 _ _ false
|
|
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false
|
|
1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.80 _ _ false
|
|
1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.83 _ _ false
|
|
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.40 _ _ false
|
|
1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.40 _ _ false
|
|
1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.40 _ _ false
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.34 _ _ false
|
|
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.79 _ _ false
|
|
1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.05 _ _ false
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false
|
|
1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false
|