mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-03 09:56:08 +02:00
25 lines
2.5 KiB
Plaintext
25 lines
2.5 KiB
Plaintext
# Molecule : Pyrazine
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CC3(Full),aug-cc-pVQZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,0
|
|
|
|
# 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_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.13 _ _ false
|
|
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.97 _ _ false
|
|
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false
|
|
1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.71 _ _ false
|
|
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false
|
|
1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.30 _ _ false
|
|
1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.49 _ _ false
|
|
1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false
|
|
1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false
|
|
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false
|
|
1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false
|
|
1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.93 _ _ false
|
|
1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.07 _ _ false
|
|
1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.28 _ _ false
|