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Very accurate wave functions are calculated for small transition metal oxidemolecules. These wave functions are decomposed using reduced density matricesto study the underlying correlation of electrons. The correlation is primarilyof left-right type between the transition metals and the oxygen atoms, which ismediated by excitations from the nominal single Slater ground state intoantibonding and d-type orbitals. In a localized representation, thiscorrelation manifests itself in a 2-electron hopping term that is off-diagonal.This term is of similar magnitude to the commonly considered Hubbard-typeon-site interaction.

Types of single particle symmetry breaking in transition metal oxides due to electron correlation