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

Amir Karton, J.M.L Martin

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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 HF,L =E HF,∞ +A(L+1)exp(−9L √ ) EHF,L=EHF,∞+A(L+1)exp⁡(−9L) 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.
Original languageEnglish
Pages (from-to)330–333
JournalTheoretical Chemistry Accounts
Volume115
Issue number4
Early online date6 Dec 2005
DOIs
Publication statusPublished - Apr 2006

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