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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