Handbook of Gaussian Basis Sets: A Compendium for Ab-Initio Molecular Orbital Calculations

Poirier, Raymond; Kari, Roy; Csizmadia, Imre G.

ISBN 10: 0444424938 / ISBN 13: 9780444424938

Published by Elsevier Scientific Publishing Company, Amsterdam, 1985

About this Item

No jacket. Hardback with printed boards, a little worn, sunned on spine. Soiled in patches on boards. Previous owner's name on front endpaper, small nick on rear endpaper; contents otherwise clean and sound throughout. TPW.

Seller Inventory # 257972

Bibliographic Details

• Title: Handbook of Gaussian Basis Sets: A Compendium for Ab-Initio Molecular Orbital Calculations
• Publisher: Elsevier Scientific Publishing Company, Amsterdam
• Publication Date: 1985
• Language: English
• ISBN 10: 0444424938
• ISBN 13: 9780444424938
• Binding: hardcover
• Edition: First Edition.
• Condition: Good
• Dust Jacket Condition: No Dust Jacket
• Book Type: Used
• Seller catalogs:
  • Science - Chemistry/Biochemistry/Physics

About this title

Synopsis

An astonishing amount of work has been published in the field of Gaussian exponent optimization - a fact which will be clear to the reader when he leafs through the multitude of tables that represent the major body of this compendium. By bringing together all these basis sets for the first time in a single volume, the authors have prepared an invaluable reference work for all chemists involved in molecular Gaussian computations. A total of 1074 different basis sets has been created for atoms, from hydrogen to ytterbium. For carbon alone there are 86 different basis sets, 16 of which are listed with more than one contraction scheme, giving about 100 different ways to represent the carbon atom in molecular orbital calculations. A detailed listing of each basis set and several summary tables are given, allowing the reader quickly to reference all the basis sets of interest for every atom. Every effort has been made to collect all available data for cartesian Gaussian up to July 1984. Also included is a large collection of polarization function exponents and, for the sake of completeness, exponents for Slater type orbitals (STO) have also been included. Now, with the aid of this handy compendium, the task of the researcher in locating and evaluating existing basis sets is greatly simplified.