mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-26 22:21:53 +02:00
12 lines
717 B
Plaintext
12 lines
717 B
Plaintext
# Molecule : Butadiene
|
|
# Comment :
|
|
# code :
|
|
# method : PC-NEVPT2,6-31+G(d)
|
|
# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.75 _ _ false
|