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Digitale Medien

Two-electron repulsion integrals over Gaussian s functions (1991)

Gill, Peter M. W. ; Johnson, Benny G. ; Pople, John A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 40 (1991), S. 745-752

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: We present an efficient scheme to evaluate the [0](m) integrals that arise in many ab initio quantum chemical two-electron integral algorithms. The total number of floating-point operations (FLOPS) required by the scheme has been carefully minimized, both for cases where multipole expansions of the integrals are admissable and for cases where this is not so. The algorithm is based on the use of a modified Chebyshev interpolation formula to compute the function exp(-T) and the integral Fm(T) = ∫01u2mexp(-Tu2) du very cheaply.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560400604

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