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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. November 2004, Volume 3, Number 11, 728-736

Convergence Improvement of Two-electron Four-center Coulomb and Exchange Integrals Over Slater-type Orbitals
Hassan Safouhi and Lilian Berlu
Internet Electron. J. Mol. Des. 2004, 3, 728-736

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Abstract:
Two-electron four-center Coulomb and exchange integrals the rate limiting step of ab initio molecular structure calculations. These integrals contribute to the total energy of the molecule, which is required to a precision sufficient for small fractional changes to be evaluated reliably. The Fourier transform method combined with nonlinear transformations for improving convergence of highly oscillatory integrals is used to develop an efficient algorithm for a fast numerical evaluation of molecular integrals over Slater type orbitals. Numerical results are obtained for HCN, C2H2, Zn3, BH3, CH4 and SF6 molecules. They are all highly accurate and they show that the approach used in this work, which we previously used for the numerical evaluation of three-center nuclear attraction, three-center two-electron Coulomb and hybrid integrals, should lead to a suite of ab initio Slater software.

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