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.
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