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Application of Nonlinear Transformations to the Evaluation of Multicenter Integrals

Petersson, G. A. and McKoy, V. (1967) Application of Nonlinear Transformations to the Evaluation of Multicenter Integrals. Journal of Chemical Physics, 46 (11). pp. 4362-4368. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20151028-114741549

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Abstract

The evaluation of multicenter integrals is necessary for ab initio calculations. Expansion techniques give infinite series which must be summed. We have used several nonlinear sequence‐to‐sequence transformations to obtain more rapidly convergent series. The best of these transformations reduces the time necessary to evaluate some four‐center integrals by as much as 75%. This transformation improved the convergence of all of the twenty integrals we have treated.


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http://dx.doi.org/10.1063/1.1840553DOIArticle
http://scitation.aip.org/content/aip/journal/jcp/46/11/10.1063/1.1840553PublisherArticle
Additional Information:© 1967 American Institute of Physics. (Received 20 January 1967) We thank Dr. R. M. Pitzer for many helpful discussions and for providing the necessary programs and integrals. We also thank the Division of Chemistry and Chemical Engineering of the California Institute of Technology for computing time. One of the authors (G.A.P.) thanks the NSF for maintenance support. NSF Summer Fellow.
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Caltech Arthur Amos Noyes Laboratory of Chemical Physics3472
Record Number:CaltechAUTHORS:20151028-114741549
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20151028-114741549
Official Citation:Application of Nonlinear Transformations to the Evaluation of Multicenter Integrals Petersson, G. A. and McKoy, V., The Journal of Chemical Physics, 46, 4362-4368 (1967), DOI:http://dx.doi.org/10.1063/1.1840553
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:61681
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:28 Oct 2015 21:24
Last Modified:13 Feb 2019 18:04

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