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.
E. A. McCullough, J. Morrison and K. W. Richman, Faraday Symp. Chem. Soc., 1984, 19, 165 DOI: 10.1039/FS9841900165
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