2020-07-23 17:27:44 +02:00
|
|
|
# Molecule : Aza-naphthalene
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CCSDR(3),aug-cc-pVTZ
|
2020-09-01 17:39:29 +02:00
|
|
|
# geom : CC3/cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#5,0
|
2020-07-23 17:27:44 +02:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-07-23 17:27:44 +02:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-08-13 11:00:49 +02:00
|
|
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false
|
|
|
|
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.06 _ _ false
|
2020-08-10 11:51:31 +02:00
|
|
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ true
|
2020-08-13 11:00:49 +02:00
|
|
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.52 _ _ false
|
2020-08-10 11:51:31 +02:00
|
|
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ true
|
2020-09-21 17:03:58 +02:00
|
|
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false
|
2020-08-13 11:00:49 +02:00
|
|
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false
|
2020-09-21 17:03:58 +02:00
|
|
|
1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false
|
