Original Paper

Journal of Molecular Modeling

, Volume 12, Issue 2, pp 213-220

First online:

Numerical treatment of two-center overlap integrals

  • Hassan SafouhiAffiliated withCampus Saint-Jean, University of Alberta 8406 Email author 

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Among the two-center integrals occurring in the molecular context, the two-center overlap integrals are numerous and difficult to evaluate to a level of high accuracy. The analytical and numerical difficulties arise mainly from the presence of the spherical Bessel integrals in the analytic expressions of these molecular integrals. Different approaches have been used to develop efficient algorithms for the numerical evaluation of the molecular integrals under consideration. These approaches are based on quadrature rules, Levin’s u transform, or the epsilon-algorithm of Wynn. In the present work, we use the nonlinear \(\bar{D}\) transformation of Sidi. This transformation is shown to be highly efficient in improving the convergence of highly oscillatory integrals, and it has been applied to molecular multicenter integrals, namely three-center attraction, hybrid, two-, three-, and four-center two-electron Coulomb and exchange integrals over B functions and over Slater-type functions. It is also been shown that when evaluating these molecular multicenter integrals the \(\bar{D}\) transformation is more efficient compared with the methods cited above. It is now proven that the integrand occurring in the analytic expression of the two-center overlap integrals satisfies all the conditions required to apply the \(\bar{D}\) transformation. A highly accurate algorithm based on this transformation is now developed. Special cases are presented and discussed for a better optimization of the algorithm. The numerical results section illustrates clearly the high efficiency of our algorithm.


Nonlinear transformations Extrapolation methods Numerical integration Molecular integrals Slater-type functions B functions