2020-07-23 17:27:44 +02:00
|
|
|
# Molecule : Aza-naphthalene
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : ADC(2),aug-cc-pVTZ
|
|
|
|
|
# geom :
|
|
|
|
|
# DOI :
|
|
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# 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) 3.05 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.41 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.46 _ _ false
|
|
|
|
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false
|
2020-08-10 11:51:31 +02:00
|
|
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.11 _ _ true
|
2020-08-13 11:00:49 +02:00
|
|
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.48 _ _ false
|
2020-08-10 11:51:31 +02:00
|
|
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ true
|
2020-08-13 11:00:49 +02:00
|
|
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false
|
|
|
|
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.84 _ _ false
|
2020-07-23 17:27:44 +02:00
|
|
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.07 _ _ false
|
2020-08-10 11:51:31 +02:00
|
|
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.76 _ _ true
|
|
|
|
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ 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) 3.79 _ _ true
|
|
|
|
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ true
|
|
|
|
|
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ true
|
|
|
|
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ true
|
|
|
|
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.93 _ _ true
|
