An intermolecular perturbation theory for the region of moderate overlap

Author: Hayes I.C.   Stone A.J.  

Publisher: Taylor & Francis Ltd

ISSN: 1362-3028

Source: Molecular Physics, Vol.53, Iss.1, 1984-09, pp. : 83-105

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Abstract

A perturbational method is described for calculating the interaction energy of two molecules in the region where the overlap between their wave-functions is significant. By working directly with a basis of determinants constructed from the SCF orbitals of the separated molecules, without orthogonalization, it is possible to avoid many of the disadvantages of other methods.