mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-23 11:17:42 +02:00
12 lines
715 B
Plaintext
12 lines
715 B
Plaintext
|
# Molecule : Benzene
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : exFCI,aug-cc-pVQZ
|
||
|
|
# geom :
|
||
|
|
# DOI : 10.1021/acs.jctc.8b01205
|
||
|
|
|
||
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||
|
|
1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.11 _ _ false
|