2020-10-05 17:30:21 +02:00
|
|
|
# Molecule : Pyrazine
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
2020-10-27 17:26:26 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-10-05 17:30:21 +02:00
|
|
|
# set : QUEST#3,2
|
|
|
|
|
|
2020-10-12 17:22:27 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-10-05 17:30:21 +02:00
|
|
|
# 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) 4.24 _ _ false
|
|
|
|
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.07 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ false
|
|
|
|
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.82 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.84 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false
|
2020-11-09 10:53:26 +01:00
|
|
|
1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.22 _ _ false
|
|
|
|
|
1 1 A_g 2 1 B_{2u} (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false
|
2020-10-05 17:30:21 +02:00
|
|
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.41 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false
|
|
|
|
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.08 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.24 _ _ false
|
|
|
|
|
1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false
|
