These two volumes deal with the quantum theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that approximate solutions of Schrödinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In asense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those develop ing new theoretical and computational methods and models. Henry F Schaefer Vll Contents Contents of Volume 4 XIX Chapter 1. Gaussian Basis Sets for Molecular Calculations Thom. H. Dunning, Ir. and P. Ieffrey Hay 1. Introduction . . . . . . . . . . . . . . . . 1 1. 1. Slater Functions and the Hydrogen Moleeule 1 1. 2. Gaussian Functions and the Hydrogen Atom 3 2. Hartree-Fock Calculations on the First Row Atoms 5 2. 1. Valence States of the First Row Atoms 6 7 2. 2. Rydberg States of the First Row Atoms 9 2. 3.

Keywords

Editors and Affiliations

University of California, Berkeley, USA

Henry F. Schaefer

Bibliographic Information

Book Title: Methods of Electronic Structure Theory
Editors: Henry F. Schaefer
Series Title: Modern Theoretical Chemistry
DOI: https://doi.org/10.1007/978-1-4757-0887-5
Publisher: Springer New York, NY
eBook Packages: Springer Book Archive
Copyright Information: Springer Science+Business Media New York 1977
Softcover ISBN: 978-1-4757-0889-9Published: 13 February 2013
eBook ISBN: 978-1-4757-0887-5Published: 29 June 2013
Edition Number: 1
Number of Pages: XX, 462
Topics: Physical Chemistry

Publish with us

Policies and ethics

Editors:

Sections

Buy it now

Buying options

Other ways to access

Table of contents (11 chapters)

Front Matter

Back Matter

About this book