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Journal of Chemical Physics / Volume 84 / Issue 7

J. Chem. Phys. 84, 3963 (1986); http://dx.doi.org/10.1063/1.450106 (12 pages)

Efficient recursive computation of molecular integrals over Cartesian Gaussian functions

S. Obara and A. Saika

Department of Chemistry, Kyoto University, Kyoto 606, Japan

(Received 25 October 1985; accepted 4 November 1985)

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.

KEYWORDS and PACS

Keywords

ELECTRONIC STRUCTURE, INTEGRALS, MOLECULAR STRUCTURE, COMPUTER CALCULATIONS

PACS

  • 31.15.-p

    Calculations and mathematical techniques in atomic and molecular physics

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.450106

PUBLICATION DATA

ISSN

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

For access to fully linked references, you need to log in.
    M. Dupuis, J. Rys, and H. F. King, J. Chem. Phys. 65, 111 (1976JCPSA6000065000001000111000001).

    H. B. Schlegel, J. Chem. Phys. 77, 3676 (1982JCPSA6000077000007003676000001).

    H. B. Schlegel, J. S. Binkley, and J. A. Pople, J. Chem. Phys. 80, 1976 (1984JCPSA6000080000005001976000001).

    R. Ditchfield, W. J. Hehre, and J. A. Pople, J. Chem. Phys. 54, 724 (1971JCPSA6000054000002000724000001).


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