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

By A. Karton, Jan M. L. Martin. 2005

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AbstractWe 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 EHF,∞ 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.

Subfields: Atomic and Molecular Physics, and Optics, Biomedical Engineering, Organic Chemistry

View Paper: https://www.semanticscholar.org/paper/273ca69fac97c33b88b75f30b251046298230767