The effect of nonorthogonality in the broken symmetry approach to
magnetic coupling has been explicitly
considered for the first time in Hartree−Fock and a variety of DFT
methods. On the basis of the results for
three different systems, representative of a variety of physical
situations it is shown that the most often quoted
trend concerning the much larger degree of delocalization of magnetic
orbitals obtained from DFT, as opposed
to Hartree−Fock, is not fully justified. A new and simple way to
relate the overlap integral entering into the
calculation and the spin density is proposed and tested in a variety of
model systems.
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