mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 23:04:08 +01:00
12 lines
718 B
Plaintext
12 lines
718 B
Plaintext
# Molecule : Nitroaniline
|
|
# Comment :
|
|
# code :
|
|
# method : ADC(2),cc-pVQZ
|
|
# geom : CC3,aug-cc-pVQZ
|
|
# 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}) 4.44 _ _ false
|