CCL: Antiferromagentism of dinulear transition metal complexes

[Frank Neese <neese-.-thch.uni-bonn.de>]

 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