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

✍ Scribed by Delano P. Chong; Erik Van Lenthe; Stan Van Gisbergen; Evert Jan Baerends

Book ID: 102304297
Publisher: John Wiley and Sons
Year: 2004
Tongue: English
Weight: 88 KB
Volume: 25
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.20030

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✦ Synopsis

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. J Comput Chem 25: 1030–1036, 2004

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