I have a neutral complex with two magnetic centers. For this case it is easy to calculate the exchange coupling as the broken symmetry state is converged properly. But when I am making the complex charged, there is radical that is introduced. So now I have charged radical species and this radical is not localized on just one site but spread over a group of atoms. In this case I am not able to reach the proper broken symmetry state using Noodleman's formalism employed in ORCA. What are the possible ways to achieve the proper broken symmetry state and calculate the exchange coupling.


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