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- W2065557131 abstract "Recently we developed a new algorithm for a fast and accurate numerical evaluation of three-centre nuclear attraction integrals over Slater-type functions, the results obtained were very satisfactory. Now, it is shown that this new algorithm can also be applied to hybrid and three-centre two-electron Coulomb integrals over Slater-type functions. These integrals, which are numerous, are very difficult to evaluate to a high accuracy, because of the presence of spherical Bessel functions and hypergeometric series in the integrands. We have proved that the integrands that occur in the analytic expressions of the integrals under consideration satisfy all the conditions to apply the approach. The hypergeometric functions which occur in the semi-infinite integrals can be expressed as a finite expansion and the semi-infinite integrals involving the spherical Bessel functions can be transformed into semi-infinite integrals involving the simple sine function." @default.
- W2065557131 created "2016-06-24" @default.
- W2065557131 creator A5004379217 @default.
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- W2065557131 date "2003-10-22" @default.
- W2065557131 modified "2023-09-23" @default.
- W2065557131 title "A new algorithm for accurate and fast numerical evaluation of hybrid and three-centre two-electron Coulomb integrals over Slater-type functions" @default.
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- W2065557131 doi "https://doi.org/10.1088/0305-4470/36/44/007" @default.
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