Basis-set extrapolation

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Abstract

A proposal for extrapolation of correlated electronic structure calculations based on correlation-consistent polarized double- and triple-zeta basis sets is evaluated. Optimum exponents are presented for separately extrapolating the Hartree-Fock and correlation energies, and the method is shown to yield energies that are more accurate than those from straight correlation-consistent polarized sextuple-zeta calculations at less than 1% of the cost. For the test problems, the root-mean-square deviations from the complete basis limit are 1.3-2.4 kcal/mol for the extrapolated calculations and 3.0-4.4 kcal/mol for the polarized sextuple-zeta calculations.

Original languageEnglish (US)
Pages (from-to)45-48
Number of pages4
JournalChemical Physics Letters
Volume294
Issue number1-3
DOIs
StatePublished - Sep 11 1998

Bibliographical note

Funding Information:
This work was supported in part by the National Science Foundation.

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