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Journal of Chemical Physics / Volume 118 / Issue 4 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 118, 1610 (2003); http://dx.doi.org/10.1063/1.1531658 (10 pages)

Full configuration interaction potential energy curves for breaking bonds to hydrogen: An assessment of single-reference correlation methods

Antara Dutta and C. David Sherrill

Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400

(Received 5 September 2002; accepted 30 October 2002)

Several approximate correlation methods have been assessed for bond breaking reactions in BH, HF, and CH4 by comparison to the full configuration interaction limit. Second-order Møller–Plesset perturbation theory, coupled-cluster singles and doubles (CCSD), coupled-cluster with perturbative triples [CCSD(T)], and the hybrid density-functional method Becke three parameter Lee–Yang–Parr have been considered. Both restricted and unrestricted references have been used along with the basis sets aug-cc-pVQZ, 6-31G∗∗, and 6-31G∗ for BH, HF, and CH4 respectively. Among the methods considered, unrestricted CCSD and CCSD(T) provide potential energy curves which are the most parallel to the benchmark full CI curves, but the nonparallelity errors are fairly large (up to 6 and 4 kcal mol−1, respectively). Optimized-orbital coupled-cluster methods provide superior results but nevertheless exhibit approximately the same maximum errors. © 2003 American Institute of Physics.

© 2003 American Institute of Physics

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KEYWORDS and PACS

Keywords

boron compounds, hydrogen compounds, organic compounds, configuration interactions, potential energy surfaces, dissociation, perturbation theory, coupled cluster calculations, density functional theory

PACS

  • 31.15.vn

    Electron correlation calculations for diatomic molecules

  • 31.15.vq

    Electron correlation calculations for polyatomic molecules

  • 31.50.-x

    Potential energy surfaces

  • 82.30.Lp

    Decomposition reactions (pyrolysis, dissociation, and fragmentation)

  • 31.15.xp

    Perturbation theory

  • 31.15.bw

    Coupled-cluster theory

  • 31.15.E-

    Density-functional theory

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.1531658

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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