Methods of electronic structure theory

Bibliographic Information

Methods of electronic structure theory

edited by Henry F. Schaefer III

(Modern theoretical chemistry, v. 3)

Plenum Press, c1977

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Includes bibliographies and indexes

Description and Table of Contents

Description

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 Schrodinger'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.

Table of Contents

1. Gaussian Basis Sets for Molecular Calculations.- 2. The Floating Spherical Gaussian Orbital Method.- 3. The Multiconfiguration Self-Consistent Field Method.- 4. The Self-Consistent Field Equations for Generalized Valence Bond and Open-Shell Hartree-Fock Wave Functions.- 5. Pair Correlation Theories.- 6. The Method of Configuration Interaction.- 7. The Direct Configuration Interaction Method from Molecular Integrals.- 8. A New Method for Determining Configuration Interaction Wave Functions for the Electronic States of Atoms and Molecules: The Vector Method.- 9. The Equations of Motion Method: An Approach to the Dynamical Properties of Atoms and Molecules.- 10. POLYATOM: A General Computer Program for Ab Initio Calculations.- 11. Configuration Expansion by Means of Pseudonatural Orbitals.- Author Index.

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Details
  • NCID
    BA03250642
  • ISBN
    • 0306335034
  • LCCN
    76046965
  • Country Code
    us
  • Title Language Code
    eng
  • Text Language Code
    eng
  • Place of Publication
    New York
  • Pages/Volumes
    xx, 462 p.
  • Size
    26 cm
  • Classification
  • Subject Headings
  • Parent Bibliography ID
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