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Frank Jensen

Polarization consistent basis sets. III. The importance of diffuse functions

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Based on the previously proposed polarization consistent basis sets, a scheme for adding diffuse functions is proposed. The exponents for the s- and p-functions are assigned by scaling the outer exponents for the regular pc-n basis set with a factor determined by explicit optimization at the Hartree-Fock level. Exponents for polarization functions are assigned by scaling the corresponding exponents for the diffuse p-functions. Data suggest that the majority of previous DF calculations of electron affinities are just artifacts of the limited basis set used.
Original languageEnglish
JournalJournal of Chemical Physics
Volume117
Issue20
Pages (from-to)9234-9240
Number of pages7
ISSN0021-9606
DOIs
Publication statusPublished - 2002
Externally publishedYes

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