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A comparative assessment of the perturbative and renormalized coupled cluster theories with a noniterative treatment of triple excitations for thermochemical kinetics, including a study of basis set and core correlation effects

J. Chem. Phys. 128, 044108 (2008); doi:10.1063/1.2825596

Published 29 January 2008

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Jingjing Zheng
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA

Jeffrey R. Gour, Jesse J. Lutz, and Marta Wloch
Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA

Piotr Piecuch
Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA and Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48824, USA

Donald G. Truhlar
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA
The CCSD, CCSD(T), and CR-CC(2,3) coupled cluster methods, combined with five triple-zeta basis sets, namely, MG3S, aug-cc-pVTZ, aug-cc-pV(T+d)Z, aug-cc-pCVTZ, and aug-cc-pCV(T+d)Z, are tested against the DBH24 database of diverse reaction barrier heights. The calculations confirm that the inclusion of connected triple excitations is essential to achieving high accuracy for thermochemical kinetics. They show that various noniterative ways of incorporating connected triple excitations in coupled cluster theory, including the CCSD(T) approach, the full CR-CC(2,3) method, and approximate variants of CR-CC(2,3) similar to the triples corrections of the CCSD(2) approaches, are all about equally accurate for describing the effects of connected triply excited clusters in studies of activation barriers. The effect of freezing core electrons on the results of the CCSD, CCSD(T), and CR-CC(2,3) calculations for barrier heights is also examined. It is demonstrated that to include core correlation most reliably, a basis set including functions that correlate the core and that can treat core-valence correlation is required. On the other hand, the frozen-core approximation using valence-optimized basis sets that lead to relatively small computational costs of CCSD(T) and CR-CC(2,3) calculations can achieve almost as high accuracy as the analogous fully correlated calculations. ©2008 American Institute of Physics
History: Received 11 October 2007; accepted 26 November 2007; published 29 January 2008
Permalink: http://link.aip.org/link/?JCPSA6/128/044108/1
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KEYWORDS and PACS

Keywords
PACS
  • 82.60.-s
    Chemical thermodynamics
  • 82.20.Db
    Transition state theory and statistical theories of rate constants (chemical kinetics)
  • 82.20.Fd
    Collision theories and trajectory models of chemical kinetics
  • 82.30.Cf
    Atom and radical chemical reactions; chain reactions, molecule-molecule reactions
  • 82.30.Nr
    Association, addition, insertion, cluster formation (chemical reactions)
  • YEAR: 2008

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