Journal
CHEMICAL PHYSICS LETTERS
Volume 479, Issue 1-3, Pages 160-164Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2009.07.108
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Funding
- Japan Society for the Promotion of Science Research Fellowship
- US Department of Energy [DE-FG0204ER15621]
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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. (C) 2009 Elsevier B.V. All rights reserved.
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