Optimized Slater-type basis sets for the elements 1-118

E van Lenthe, E.J. Baerends

    Research output: Contribution to JournalArticleAcademicpeer-review

    Abstract

    The seven different types of relativistic Slater-type basis sets for the elements H (Z=1) up to E118 (Z=118), ranging from a frozen core basis set with double zeta quality up to an all-electron basis set with quadruple-zeta valence quality are studied. They are tested in their performance in atomic and diatomic calculations. The frozen core basis sets, which have a restricted basis set in the core region compared to the all-electron basis sets, are optimized basis sets to be used in calculations using the frozen core approximation.
    Original languageEnglish
    Pages (from-to)1142-56
    JournalJournal of Computational Chemistry
    Volume24
    Issue number9
    DOIs
    Publication statusPublished - 2003

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