Numerical perturbation calculations for diatomic molecules
- 1 January 1984
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Faraday Symposia of the Chemical Society
- Vol. 19, 165-173
- https://doi.org/10.1039/fs9841900165
Abstract
A numerical method is described for diatomic-molecule perturbation calculations based on a natural orbital expansion of the pair function. Results are presented for several diatomic molecules and are compared with results obtained with finite basis sets. A discussion of basis-set errors and the advantages and disadvantages of the numerical method is given.Keywords
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