mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-03 20:53:59 +01:00
15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
# Molecule : Octatetraene
|
|
# Comment :
|
|
# code :
|
|
# method : EOM-MP2,aug-cc-pVTZ
|
|
# geom : CC3,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) 4.87 _ _ false
|
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ true
|
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.52 _ _ true
|
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ true
|