mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-28 15:16:00 +01:00
12 lines
713 B
Plaintext
12 lines
713 B
Plaintext
|
# Molecule : Nitroaniline
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : SOPPA,cc-pVTZ
|
||
|
|
# geom : CC3,cc-pVTZ
|
||
|
|
# set : QUEST#6,0
|
||
|
|
|
||
|
|
# 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_1 2 1 A_1 (\mathrm{CT}) 3.85 _ _ false
|