I am looking for an easy to calculate model system in which I could see a ligand metal charge transfer. Basically I am looking for a model complex, that might have the metal/ligand in different oxidation states: $\ce{ M^{III}(Lig)}$ versus $\ce{M^{II}(Lig^{\bullet +})}$ or $\ce{M^{IV}(Lig^{\bullet -})}$. I am calling it a charge transfer since I am not sure how else to call it.
I am also quite aware, that the description of these systems is necessarily a multireference case, so ordinary DFT methods will fail. (At least broken symmetry is necessary.)
In principle I was thinking about an iron heme complex that might exhibit that feature.
However, I have the feeling, that this kind of system is already pretty demanding to calculate the electronic structure. Since I would like to use it as an exercise and for a tutorial achieving alternative occupations I would prefer a much simpler case. It should eventually treated with broken symmetry DFT and CAS/MR methods.
Does anyone know of such a system or would suggest one. It does not have to be a real one. Purely hypothetical is just as fine.
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