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Integral approximations for molecular orbital theory

✍ Scribed by Frank E. Harris; Robert Rein

Publisher: Springer
Year: 1966
Tongue: English
Weight: 681 KB
Volume: 6
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf00528293

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📜 SIMILAR VOLUMES

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A powerful and accurate numerical three-dimensional integration scheme was developed especially for molecular orbital calculations. A multicenter integral is decomposed into the sum of single-center integrals using nuclear weight functions and calculated using Gaussian quadrature rules. The decompos