mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 05:33:55 +01:00
31 lines
3.3 KiB
Plaintext
31 lines
3.3 KiB
Plaintext
|
# Molecule : Naphthalene
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : CIS(D),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
|
||
|
|
1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false
|
||
|
|
1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false
|
||
|
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
|
||
|
|
1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false
|
||
|
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.32 _ _ false
|
||
|
|
1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false
|
||
|
|
1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false
|
||
|
|
1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false
|
||
|
|
1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false
|
||
|
|
1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
|
||
|
|
1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.58 _ _ false
|
||
|
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false
|
||
|
|
1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false
|
||
|
|
1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false
|
||
|
|
1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false
|
||
|
|
1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false
|
||
|
|
1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false
|
||
|
|
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false
|
||
|
|
1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ false
|
||
|
|
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ false
|