2020-06-26 18:35:38 +02:00
|
|
|
# Molecule : Cyanogen
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CC2,aug-cc-pVTZ
|
2020-09-15 10:31:34 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#3,1
|
2020-06-26 18:35:38 +02:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
|
|
|
|
1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false
|
