Evaluation of Slater-type geminal integrals using tailored Gaussian quadrature

Toru Shiozaki

doi:10.1016/j.cplett.2009.07.108

Evaluation of Slater-type geminal integrals using tailored Gaussian quadrature

Toru Shiozaki^*

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

29 Scopus citations

Abstract

A simple, yet effective algorithm is developed for evaluating two-electron Slater-type geminal and Yukawa potential integrals over Gaussian-type orbitals (GTOs), which arise in the so-called explicitly correlated methods, on the basis of the recent work of Ten-no [S. Ten-no, Chem. Phys. Lett. 398 (2004) 56; S. Ten-no, J. Chem. Phys. 126 (2007) 014108]. Gaussian quadrature is used in analogy with the Rys quadrature method for electron repulsion integrals. The quadrature grids are obtained by the two-dimensional Chebyshev interpolation. This algorithm is especially efficient for integrals over GTOs with high angular momenta, which are present owing to the use of the resolution-of-the-identity approximation.

Original language	English (US)
Pages (from-to)	160-164
Number of pages	5
Journal	Chemical Physics Letters
Volume	479
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2009.07.108
State	Published - Sep 7 2009

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2009.07.108

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abstract = "A simple, yet effective algorithm is developed for evaluating two-electron Slater-type geminal and Yukawa potential integrals over Gaussian-type orbitals (GTOs), which arise in the so-called explicitly correlated methods, on the basis of the recent work of Ten-no [S. Ten-no, Chem. Phys. Lett. 398 (2004) 56; S. Ten-no, J. Chem. Phys. 126 (2007) 014108]. Gaussian quadrature is used in analogy with the Rys quadrature method for electron repulsion integrals. The quadrature grids are obtained by the two-dimensional Chebyshev interpolation. This algorithm is especially efficient for integrals over GTOs with high angular momenta, which are present owing to the use of the resolution-of-the-identity approximation.",

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Evaluation of Slater-type geminal integrals using tailored Gaussian quadrature

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