Theoretical Chemistry Accounts

, 133:1407

Improved accuracy benchmarks of small molecules using correlation consistent basis sets

Regular Article

DOI: 10.1007/s00214-013-1407-z

Cite this article as:
Feller, D., Peterson, K.A. & Ruscic, B. Theor Chem Acc (2014) 133: 1407. doi:10.1007/s00214-013-1407-z
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Improved accuracy benchmark atomization energies, equilibrium structures, and harmonic frequencies were obtained from the composite Feller–Peterson–Dixon procedure applied at the highest possible level permitted by our current hardware and software. Convergence of the 1-particle expansion was achieved through use of correlation consistent basis sets as large as aug-cc-pV8Z and aug-cc-pV9Z, followed by the application of a simple extrapolation formula in order to more closely approximate the basis set limit. Convergence of the n-particle expansion was addressed with a systematic sequence of coupled cluster methods up through CCSDTQ5. In 10 cases, coupled cluster theory was augmented with full configuration interaction. Each of the multiple sources of error was carefully monitored in order to minimize the overall uncertainty to the extent possible. Comparison with high-quality experimental values, many of them obtained from the active thermochemical tables, reveals overall close agreement with theory.


Ab initio Basis sets Coupled cluster Composite methods Benchmarks 

Supplementary material

214_2013_1407_MOESM1_ESM.docx (127 kb)
Supplementary material 1 (DOCX 126 kb)

Copyright information

© Springer-Verlag Berlin Heidelberg 2013

Authors and Affiliations

  • David Feller
    • 1
  • Kirk A. Peterson
    • 1
  • Branko Ruscic
    • 2
    • 3
  1. 1.Department of ChemistryWashington State UniversityPullmanUSA
  2. 2.Chemical Sciences and Engineering DivisionArgonne National LaboratoryArgonneUSA
  3. 3.Computation InstituteUniversity of ChicagoChicagoUSA

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