mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-06-02 19:35:38 +02:00
13 lines
852 B
Plaintext
13 lines
852 B
Plaintext
# Molecule : Azulene
|
|
# Comment :
|
|
# code :
|
|
# method : CC3,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}) 3.88 _ _ false
|
|
1 1 A_1 2 1 B_2 (\mathrm{CT}) 4.52 _ _ false
|