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Journal of Chemical Physics / Volume 132 / Issue 11 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 132, 114111 (2010); http://dx.doi.org/10.1063/1.3317476 (9 pages)

MP2/CBS atomic and molecular benchmarks for H through Ar

Ericka C. Barnes and George A. Petersson

Hall-Atwater Laboratories of Chemistry, Wesleyan University, Middletown, Connecticut 06459-0180, USA

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(Received 12 October 2009; accepted 24 January 2010; published online 17 March 2010)

We extrapolate to the MP2/CBS limit with a sequence of optimized n-tuple-ζ augmented polarized basis sets (n = 4, 5, 6, and 7) for the entire set of 72 atoms, positive and negative atomic ions, homonuclear diatomic molecules, and hydrides representing the first two rows of the Periodic Table. The second-order correlation energies agree with accurate (±0.01 mEh) numerical values (He, Be, Ne, Mg, Ar, Zn+2, and Kr) to within ±0.1%. These MP2/CBS limits of the 72 species can now be used as benchmarks to calibrate more approximate calculations using smaller basis sets.

© 2010 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. METHODOLOGY
    1. The SCF energy
    2. The MP2 correlation energy
  3. CALIBRATION
  4. RESULTS
    1. Comparison with previous results
    2. Extrapolated (4,5,6,7)ζ benchmarks for H–Ar
  5. SUMMARY

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KEYWORDS and PACS

Keywords

approximation theory, extrapolation, perturbation theory

PACS

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3317476

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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