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Methods of Electronic Structure Theory

  • Book
  • © 1977

Overview

Editors:
  1. Henry F. Schaefer

    1. University of California, Berkeley, USA

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Part of the book series: Modern Theoretical Chemistry (MTC, volume 3)

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Table of contents (11 chapters)

  1. Front Matter

    Pages i-xx
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  2. Gaussian Basis Sets for Molecular Calculations

    • Thom. H. Dunning Jr., P. Jeffrey Hay
    Pages 1-27

  3. The Floating Spherical Gaussian Orbital Method

    • Arthur A. Frost
    Pages 29-49

  4. The Multiconfiguration Self-Consistent Field Method

    • Arnold C. Wahl, G. Das
    Pages 51-78

  5. The Self-Consistent Field Equations for Generalized Valence Bond and Open-Shell Hartree—Fock Wave Functions

    • Frank W. Bobrowicz, William A. Goddard III
    Pages 79-127

  6. Pair Correlation Theories

    • Werner Kutzelnigg
    Pages 129-188

  7. The Method of Configuration Interaction

    • Isaiah Shavitt
    Pages 189-275

  8. The Direct Configuration Interaction Method from Molecular Integrals

    • Björn O. Roos, Per E. M. Siegbahn
    Pages 277-318

  9. A New Method for Determining Configuration Interaction Wave Functions for the Electronic States of Atoms and Molecules: The Vector Method

    • R. F. Hausman Jr., C. F. Bender
    Pages 319-338

  10. The Equations of Motion Method: An Approach to the Dynamical Properties of Atoms and Molecules

    • Clyde W. McCurdy Jr., Thomas N. Rescigno, Danny L. Yeager, Vincent McKoy
    Pages 339-386

  11. Polyatom: A General Computer Program for Ab Initio Calculations

    • Jules W. Moskowitz, Lawrence C. Snyder
    Pages 387-411

  12. Configuration Expansion by Means of Pseudonatural Orbitals

    • Wilfried Meyer
    Pages 413-446

  13. Back Matter

    Pages 447-462
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Keywords

About this book

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.

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

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