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

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

Copyright 2004 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 25(2004), 8 vom: 27. Juni, Seite 1030-6
1. Verfasser: Chong, Delano P (VerfasserIn)
Weitere Verfasser: van Lenthe, Erik, Van Gisbergen, Stan, Baerends, Evert Jan
Format: Aufsatz
Sprache:English
Veröffentlicht: 2004
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article
Beschreibung
Zusammenfassung:Copyright 2004 Wiley Periodicals, Inc.
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
Beschreibung:Date Completed 09.06.2004
Date Revised 06.04.2004
published: Print
Citation Status PubMed-not-MEDLINE
ISSN:1096-987X