mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-25 22:03:49 +01:00
13 lines
863 B
Plaintext
13 lines
863 B
Plaintext
# Molecule : Benzene
|
|
# Comment :
|
|
# code :
|
|
# method : PC-NEVPT2,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#2,0
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.51 _ _ false
|
|
1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.00 _ _ false
|