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Frank Jensen

The basis set convergence of the Hartree-Fock energy for H2

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By using completely optimized basis functions, it is shown that the Hartree-Fock energy for the H molecule converges exponentially, both with respect to the number of basis functions of a given type and with respect to the highest angular momentum functions included. With a basis set including up to h-functions, a subnanohartree accuracy can be obtained. These results clearly suggest that estimation of the complete basis-set limit should employ different extrapolation schemes for the Hartree-Fock and correlation energies.
Original languageEnglish
JournalJournal of Chemical Physics
Volume110
Issue14
Pages (from-to)6601-6605
Number of pages5
ISSN0021-9606
DOIs
Publication statusPublished - 1999
Externally publishedYes

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