2020-09-10 16:07:35 +02:00
|
|
|
# Molecule : Aza-naphthalene
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : SCS-CC2,aug-cc-pVTZ
|
2020-09-15 09:32:40 +02:00
|
|
|
# geom : CC3,cc-pVT
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#5,0
|
2020-09-10 16:07:35 +02:00
|
|
|
|
2020-09-22 10:05:05 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
2020-09-10 16:07:35 +02:00
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
|
|
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.35 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ false
|
|
|
|
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.20 _ _ false
|
|
|
|
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.59 _ _ true
|
|
|
|
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.68 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ true
|
2020-09-21 17:03:58 +02:00
|
|
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false
|
2020-09-10 16:07:35 +02:00
|
|
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.19 _ _ false
|
2020-09-21 17:03:58 +02:00
|
|
|
1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false
|
2020-09-10 16:07:35 +02:00
|
|
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.07 _ _ true
|
|
|
|
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ true
|
|
|
|
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ true
|
|
|
|
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.00 _ _ true
|
|
|
|
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.59 _ _ true
|
|
|
|
|
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ true
|
|
|
|
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ true
|
|
|
|
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.13 _ _ true
|
