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Restricted Ensemble-Referenced Kohn-Sham versus Broken Symmetry Approaches in Density Functional Theory: Magnetic Coupling in Cu Binuclear Complexes

Moreira, Iério.de.P.R.; Costa, R.; Filatov, M.; Illas, F.

Journal of Chemical Theory and Computation 3(3): 764-774

2007

The performance of density functional theory in estimating the magnetic coupling constant in a series of Cu(II) binuclear complexes is investigated by making use of two open shell formalisms: the broken symmetry and the spin-restricted ensemble-referenced Kohn-Sham methods. The strong dependence of the calculated magnetic coupling constants with respect to the exchange-correlation functional is confirmed and found to be independent of whether spin symmetry is imposed or not. The use of a method which guarantees the spin state does not improve the correlation with the experiment and indeed shows some worsening due to an overestimation of the ferromagnetic interactions. However, with the present exchange-correlation functionals, a rather systematic deviation is found. Therefore, it would be possible to develop improved density functionals which will allow for a rigorous treatment of open shell systems in density functional theory.

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