Even-tempered Slater-type orbitals revisited: from hydrogen to krypton

D.P. Chong, E. van Lenthe, S. Dr. van Gisbergen, E.J. Baerends

    Research output: Contribution to JournalArticleAcademicpeer-review

    Abstract

    Even-tempered Slater-type orbital basis sets were developed in 1973, based on total atomic energy optimization. Here, we revisit ET STOs and propose new sets based on past experience and recent computational studies. From preliminary atomic and molecular tests, these sets are shown to be very well balanced and to perform, at lower cost, almost as well as a very large (close to complete) basis set. © 2004 Wiley Periodicals, Inc.
    Original languageEnglish
    Pages (from-to)1030-6
    JournalJournal of Computational Chemistry
    Volume25
    Issue number8
    DOIs
    Publication statusPublished - 2004

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