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Journal of Chemical Physics / Volume 89 / Issue 9

J. Chem. Phys. 89, 5777 (1988); doi:10.1063/1.455553 (10 pages)

A method for two‐electron Gaussian integral and integral derivative evaluation using recurrence relations

Martin Head‐Gordon and John A. Pople

Department of Chemistry, Carnegie–Mellon University, Pittsburgh, Pennsylvania 15213

(Received 26 May 1988; accepted 20 July 1988)

An efficient method is presented for evaluating two‐electron Cartesian Gaussian integrals, and their first derivatives with respect to nuclear coordinates. It is based on the recurrence relation (RR) of Obara and Saika [J. Chem. Phys. 84, 3963 (1986)], and an additional new RR, which are combined together in a general algorithm applicable to any angular momenta. This algorithm exploits the fact that the new RR can be applied outside contraction loops. It is shown, by floating point operation counts and comparative timings, to be generally superior to existing methods, particularly for basis sets containing d functions.

KEYWORDS and PACS

Keywords

INTEGRALS, ELECTRONIC STRUCTURE, ALGORITHMS, COMPUTER CALCULATIONS, ANGULAR MOMENTUM, GAUSSIAN PROCESSES, MOLECULES, HARTREE−FOCK METHOD

PACS

  • 31.15.-p

    Calculations and mathematical techniques in atomic and molecular physics

ARTICLE DATA

Permalink
http://link.aip.org/link/doi/10.1063/1.455553

PUBLICATION DATA

ISSN:

0021-9606 (print)  
1089-7690 (online)

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