mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Hexatriene
|
|
# Comment :
|
|
# code :
|
|
# method : CC2,aug-cc-pVTZ
|
|
# geom : CCSD(T),aug-cc-pVTZ
|
|
# set : QUEST#5,0
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.21 _ _ false
|
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ true
|
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.70 _ _ false
|
|
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.84 _ _ false
|
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.84 _ _ false
|
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false
|