Evaluation of molecular integrals in a mixed Gaussian and plane-wave basis by Rys quadrature (Q1286972)
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scientific article; zbMATH DE number 1281887
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| English | Evaluation of molecular integrals in a mixed Gaussian and plane-wave basis by Rys quadrature |
scientific article; zbMATH DE number 1281887 |
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Evaluation of molecular integrals in a mixed Gaussian and plane-wave basis by Rys quadrature (English)
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29 April 1999
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The authors use the Rys numerical quadrature in order to calculate two-electron integrals in a mixed Gaussian and plane-wave function basis set. Formulas for obtaining the roots and weights of the Rys polynomials given by mixed basis sets are presented.
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Rys quadrature
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molecular integrals
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plane-wave basis
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Gaussian basis
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two-electron integrals
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Rys polynomials
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0.7948351502418518
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0.7486780285835266
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0.7378600835800171
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