mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 05:33:55 +01:00
23 lines
2.2 KiB
Plaintext
23 lines
2.2 KiB
Plaintext
|
# Molecule : Pyrazine
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : ADC(3),aug-cc-pVTZ
|
||
|
|
# geom :
|
||
|
|
# set : QUEST#3,2
|
||
|
|
|
||
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
||
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||
|
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.13 _ _ false
|
||
|
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.21 _ _ false
|
||
|
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false
|
||
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false
|
||
|
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false
|
||
|
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.00 _ _ false
|
||
|
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ false
|
||
|
|
1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false
|
||
|
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.52 _ _ false
|
||
|
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false
|
||
|
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 _ _ false
|
||
|
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false
|