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Even-tempered slater-type orbitals revisited: From hydrogen to krypton

TitleEven-tempered slater-type orbitals revisited: From hydrogen to krypton
Publication TypeJournal Article
Year of Publication2004
AuthorsChong, DP, Van Lenthe, E, Van Gisbergen, S, Baerends, EJ
JournalJournal of Computational Chemistry
Date PublishedJun
Type of ArticleArticle
ISBN Number0192-8651
Keywordsbasis sets, BASIS-SETS, even-tempered, MOLECULAR CALCULATIONS, Slater-type orbitals, STO

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. (C) 2004 Wiley Periodicals, Inc.

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