Remarks on the Proper Use of the Broken Symmetry Approach to Magnetic Coupling
The Journal of Physical Chemistry A1997Vol. 101(42), pp. 7860–7866
Citations Over TimeTop 10% of 1997 papers
Abstract
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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