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An accurate numerical multicenter integration for molecular orbital theory
Authors:Hideaki Ishikawa  Kazuo Yamamoto  Kazumi Fujima  Misako Iwasawa
Abstract: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 decomposed single‐center integrands show strong anisotropy. With a careful selection of the Gaussian quadrature rule according to the anisotropy, it is possible to obtain an accuracy of 13 digits with a small number of integration points for the overlap integrals, normalization integrals, and molecular integrals for the hydrogen molecule. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 72: 509–523, 1999
Keywords:numerical integration  multicenter integral  Gaussian quadrature rules  overlap integral  molecular integral
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