| Abstract
| - The effect of nonorthogonality in the broken symmetry approach tomagnetic coupling has been explicitlyconsidered for the first time in Hartree−Fock and a variety of DFTmethods. On the basis of the results forthree different systems, representative of a variety of physicalsituations it is shown that the most often quotedtrend concerning the much larger degree of delocalization of magneticorbitals obtained from DFT, as opposedto Hartree−Fock, is not fully justified. A new and simple way torelate the overlap integral entering into thecalculation and the spin density is proposed and tested in a variety ofmodel systems.
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