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• W2002151306 endingPage "11805" @default.
• W2002151306 startingPage "11791" @default.
• W2002151306 abstract "The present work concerns the development of an extremely accurate and rapid algorithm for the numerical evaluation of the three-centre nuclear attraction integrals over Slater-type functions. These integrals are numerous, they occur in many millions of terms, even for small molecules and they require rapid and accurate evaluation. The new algorithm is based on nonlinear transformation methods, on numerical quadrature and on properties of the sine and Bessel functions. The section with numerical results shows the high accuracy and the substantial gain in calculation time realized using the new algorithm. The complete expressions of the three-centre nuclear attraction integrals over B functions and over Slater-type functions are evaluated for different values of the quantum numbers to show the efficiency of the new approach. Numerical results obtained with linear and nonlinear systems and comparisons with numerical results from the literature are listed." @default.
• W2002151306 created "2016-06-24" @default.
• W2002151306 creator A5004379217 @default.
• W2002151306 creator A5055032206 @default.
• W2002151306 date "2003-11-11" @default.
• W2002151306 modified "2023-09-25" @default.
• W2002151306 title "An extremely efficient and rapid algorithm for numerical evaluation of three-centre nuclear attraction integrals over Slater-type functions" @default.
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• W2002151306 doi "https://doi.org/10.1088/0305-4470/36/47/007" @default.
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