Published June 1, 1967
| Published
Journal Article
Open
Application of Nonlinear Transformations to the Evaluation of Multicenter Integrals
- Creators
- Petersson, G. A.
- McKoy, V.
Chicago
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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.
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.Attached Files
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Additional details
- Eprint ID
- 61681
- Resolver ID
- CaltechAUTHORS:20151028-114741549
- NSF
- Created
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2015-10-28Created from EPrint's datestamp field
- Updated
-
2021-11-10Created from EPrint's last_modified field
- Other Numbering System Name
- Caltech Arthur Amos Noyes Laboratory of Chemical Physics
- Other Numbering System Identifier
- 3472