Sent to
CCL by: Frank Neese [neese!=!thch.uni-bonn.de]
Dear Sayed,
> I have
to start with the optimized geometry of septet state, right?.
>
yes
>
> Then divide the complex into three fragments (Co1, Co2 and
the ligand). The charge and multiplicities will be:
> 4 1, 2 3, 2 -3, 0 1
respectively. where
>
> 4 1 charge and multiplicity of
the whole complex
> 2 3 charge and multiplicity of Co2+ with three
alpha electron spin
> 2 -3 charge and multiplicity of Co2+
with three beta electron spin
> 1 0 charge and multiplicity
of the ligand
>
> Is this scenario is right or not?
>
No, it is not correct. You simply state
%scf brokensym 3,3
end
and the program will (hopefully) find the correct broken symmetry
state. Good luck!
Best
regards,
FN
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