DOI: 10.1063/1.455717. General recurrence formulas for molecular integrals over Cartesian Gaussian functions

General recurrence formulas for molecular integrals over Cartesian Gaussian functions

10.1063/1.455717

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

General recurrence formulas for various types of one- and two-electron molecular integrals over Cartesian Gaussian functions are derived by introducing basic integrals. These formulas are capable of dealing with (1) molecular integrals with any spatial operators in the nonrelativistic forms of the relativistic wave equations, (2) those with the kernel of the Fourier transform, (3) those with arbitrarily defined spatial operators so far as the integrals can be expressed in terms of the basic integrals, and (4) any order of their derivatives with respect to the function centers in the above integrals. Thus, the present formulation can cover a large class of molecular integrals necessary for theoretical studies of molecular systems by ab initio calculations, and furthermore provides us with an efficient scheme of computing them by virtue of its recursive nature.

Bibliography

Obara, S., & Saika, A. (1988). General recurrence formulas for molecular integrals over Cartesian Gaussian functions. The Journal of Chemical Physics, 89(3), 1540â1559.

Authors 2

S. Obara (first)
A. Saika (additional)

References 26 Referenced 130

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10.1002/jcc.540040206 / J. Comput. Chem. (1983)
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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:12 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 3:21 a.m.)
Indexed	2 months, 1 week ago (June 24, 2025, 9:05 a.m.)
Issued	37 years, 1 month ago (Aug. 1, 1988)
Published	37 years, 1 month ago (Aug. 1, 1988)
Published Print	37 years, 1 month ago (Aug. 1, 1988)

Funders 0

None

BibTeX

@article{Obara_1988, title={General recurrence formulas for molecular integrals over Cartesian Gaussian functions}, volume={89}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.455717}, DOI={10.1063/1.455717}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Obara, S. and Saika, A.}, year={1988}, month=aug, pages={1540–1559} }

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