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Theoretical Chemistry Accounts

, Volume 115, Issue 4, pp 330–333 | Cite as

Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267]

  • Amir Karton
  • Jan M. L. Martin
Regular Article

Abstract

We demonstrate that a minor modification of the extrapolation proposed by Jensen [(2005): Theor Chem Acc 113: 267] yields very reliable estimates of the Hartree–Fock limit in conjunction with correlation consistent basis sets. Specifically, a two-point extrapolation of the form \(E_{{\rm HF},L} = E_{{\rm HF},\infty} + A(L + 1)\exp (- 9{\sqrt {L}})\) yields HF limits E HF,∞ with an RMS error of 0.1 millihartree using aug-cc-pVQZ and aug-cc-pV5Z basis sets, and of 0.01 millihartree using aug-cc-pV5Z and aug-cc-pV6Z basis sets.

Keywords

Basis set convergence Hartree–Fock limit Extrapolation formulas Correlation-consistent basis sets 

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Copyright information

© Springer-Verlag 2005

Authors and Affiliations

  1. 1.Department of Organic ChemistryWeizmann Institute of ScienceRechovotIsrael

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