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The use of systematic sequences of wave functions for estimating the complete basis set, full configuration interaction limit in water

J. Chem. Phys. 98, 7059 (1993); doi:10.1063/1.464749

Issue Date: 1 May 1993

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David Feller
Molecular Science Research Center, Pacific Northwest Laboratory, Richland, Washington 99352
An assortment of 1- and 2-electron water properties were extracted from a systematic sequence of wave functions. The regularity inherent in this sequence permitted simple exponential fits of the resulting energies and, in many cases, the properties. To the extent the exponential fit accurately reflects the asymptotic convergence of a specific property, it provides an estimate of the complete basis set, full configuration interaction (CI) limiting value at a reduced computational expense. As a consequence of the vast reduction in the number of configurations that must be treated variationally, the proposed scheme may make possible improved estimates of the complete basis set, full CI limit beyond what could be obtained from explicit computations. In order to judge the accuracy of the procedure, we have carried out the highest level ab initio calculations to date on water, recovering in excess of 96% of the estimated valence correlation energy. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 19 November 1992; accepted 25 January 1993
Permalink: http://link.aip.org/link/?JCPSA6/98/7059/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • YEAR: 1993

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (49)
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