An intermolecular perturbation theory for the region of moderate overlap
- 1 September 1984
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 53 (1), 83-105
- https://doi.org/10.1080/00268978400102151
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.Keywords
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