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

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dc.creatorKarton, Amir
dc.creatorMartin, Jan M. L.
dc.date2005-09-26
dc.date.accessioned2026-07-07T06:27:31Z
dc.date.available2026-07-07T06:27:31Z
dc.descriptionWe 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 $E_{HF,L}=E_{HF,\infty}+A(L+1)\exp(-9\sqrt{L})$ yields HF limits $E_{HF,\infty}$ 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.
dc.descriptionTheoretical Chemistry Accounts, in press
dc.identifierhttps://arxiv.org/abs/physics/0509216
dc.identifierhttp://arxiv.org/abs/physics/0509216
dc.identifierTheoretical Chemistry Accounts 115, 330-333 (2006)
dc.identifierdoi:10.1007/s00214-005-0028-6
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/97435
dc.subjectChemical Physics
dc.subjectComputational Physics
dc.titleComment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [Jensen F (2005) Theor Chem Acc 113:267]
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