mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-25 13:41:50 +02:00
28 lines
2.9 KiB
Plaintext
28 lines
2.9 KiB
Plaintext
# Molecule : Pyrazine
|
|
# 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 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) 4.14 _ _ false
|
|
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false
|
|
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false
|
|
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false
|
|
1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.70 _ _ false
|
|
1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false
|
|
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false
|
|
1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.23 _ _ false
|
|
1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.29 _ _ false
|
|
1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.48 _ _ 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) 4.40 _ _ 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) 4.94 _ _ false
|
|
1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false
|
|
1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.29 _ _ false
|