From owner-chemistry@ccl.net Wed Nov 10 07:38:01 2010
From: "Frank Neese neese_-_thch.uni-bonn.de" <owner-chemistry|server.ccl.net>
To: CCL
Subject: CCL: Antiferromagentism of dinulear transition metal complexes
Message-Id: <-43122-101110073631-18952-udWxfgeDGRMi+fPSFdCxUA|server.ccl.net>
X-Original-From: Frank Neese <neese-.-thch.uni-bonn.de>
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Date: Wed, 10 Nov 2010 13:36:23 +0100
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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