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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 53, 1984 - Issue 1
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Original Articles

An intermolecular perturbation theory for the region of moderate overlap

I.C. Hayes University Chemical Laboratory, Lensfield Road, Cambridge, CB2 1EW, England; British Gas, London Computing Centre, Sands End Lane, Fulham, London, SW6 2AN, England
&
A.J. Stone University Chemical Laboratory, Lensfield Road, Cambridge, CB2 1EW, England
Pages 83-105 | Received 27 Jul 1983, Accepted 31 Aug 1983, Published online: 23 Aug 2006
 
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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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