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A label-free exchange perturbation method is used in this work to calculate the net dipole µ(R) of interacting He and H atoms as a function of internuclear separation R. In the label-free formal...
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Efficient recursive computation of molecular integrals over Cartesian Gaussian functions

J. Chem. Phys. 84, 3963 (1986); doi:10.1063/1.450106

Issue Date: 1 April 1986

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S. Obara and A. Saika
Department of Chemistry, Kyoto University, Kyoto 606, Japan
Recurrence expressions are derived for various types of molecular integrals over Cartesian Gaussian functions by the use of the recurrence formula for three-center overlap integrals. A number of characteristics inherent in the recursive formalism allow an efficient scheme to be developed for molecular integral computations. With respect to electron repulsion integrals and their derivatives, the present scheme with a significant saving of computer time is found superior to other currently available methods. A long innermost loop incorporated in the present scheme facilitates a fast computation on a vector processing computer. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 25 October 1985; accepted 4 November 1985
Permalink: http://link.aip.org/link/?JCPSA6/84/3963/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.+q
    Electronic structure of atoms and molecules: theory General mathematical and computational developments
  • YEAR: 1986

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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REFERENCES (24)
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