mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 05:03:53 +01:00
12 lines
720 B
Plaintext
12 lines
720 B
Plaintext
|
# Molecule : Benzothiadiazole
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : CCSDR(3),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 1 1 B_2 (\mathrm{CT}) 4.44 _ _ false
|