Abstract
A method for solving Roothaan's molecular orbital equations by means of SCF perturbation theory is presented. An estimate of the accuracy of the third order expansion is made for the CNDO/2 approximation from a comparison of the results from direct calculations. It is found that the third order theory is sufficiently accurate for quantitative studies.
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Santry, D.P. Application of SCF perturbation theory to molecular calculations. Theoret. Chim. Acta 42, 67–75 (1976). https://doi.org/10.1007/BF00548291
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DOI: https://doi.org/10.1007/BF00548291