mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-03 18:06:06 +02:00
31 lines
3.3 KiB
Plaintext
31 lines
3.3 KiB
Plaintext
# Molecule : Naphthalene
|
|
# Comment :
|
|
# code :
|
|
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
|
|
# geom : CC3/cc-pVTZ
|
|
# set : QUEST#5,0
|
|
|
|
# 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};\pi \rightarrow \pi^\star) 4.35 _ _ false
|
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.93 _ _ false
|
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.81 _ _ false
|
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false
|
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ true
|
|
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.23 _ _ false
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.31 _ _ false
|
|
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ true
|
|
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.44 _ _ false
|
|
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false
|
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ false
|
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.34 _ _ false
|
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ true
|
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ true
|
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ true
|
|
1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ true
|
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ true
|
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ true
|
|
1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ true
|
|
1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ true
|