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A complete basis set model chemistry. IV. An improved atomic pair natural orbital method

J. Chem. Phys. 101, 5900 (1994); doi:10.1063/1.467306

Issue Date: 1 October 1994

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J. A. Montgomery, Jr.
United Technologies Research Center, East Hartford, Connecticut 06108

J. W. Ochterski and G. A. Petersson
Hall-Atwater Laboratories of Chemistry, Wesleyan University, Middletown, Connecticut 06459
An improved complete basis set-quadratic configuration interaction/atomic pair natural orbital (CBS-QCI/APNO) model is described in this paper. It provides chemical energy differences (i.e., D0 I.P., and E.A.) with a mean absolute error of 0.53 kcal/mol for the 64 first-row examples from the G2 test set, and is computationally feasible for species with up to three first-row atoms. A set of 20 CBS-QCI/APNO bond dissociation energies of hydrocarbons also agree with known experimental values to within less than 1 kcal/mol. Calculations on the cyclopropenyl radical and cyclopropenylidene provide new dissociation energies which are in accord with an interpretation of the thermochemistry emphasizing ring strain and aromaticity. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 6 October 1993; accepted 14 June 1994
Permalink: http://link.aip.org/link/?JCPSA6/101/5900/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.+q
    Electronic structure of atoms and molecules: theory General mathematical and computational developments
  • YEAR: 1994

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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REFERENCES (35)
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