Application of SCF perturbation theory to molecular calculations |
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| Authors: | David P. Santry |
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| Affiliation: | (1) Lehrstuhl B für Anorganische Chemie, Technische Universität, Pockelstr. 4, D-3300 Braunschweig, Federal Republic of Germany;(2) Present address: Department of Chemistry, McMaster University, Hamilton, Ontario, Canada |
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| 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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| Keywords: | SCF perturbation theory |
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