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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
Pages (from-to)9234-9240
Number of pages7
Publication statusPublished - 2002
Externally publishedYes

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