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Computational Techniques in Quantum Chemistry and Molecular Physics

Proceedings of the NATO Advanced Study Institute held at Ramsau, Germany, 4–21 September, 1974

  • Conference proceedings
  • © 1975

Overview

Editors:
  1. G. H. F. Diercksen

    1. Munich, Germany

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  2. B. T. Sutcliffe

    1. York, England

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  3. A. Veillard

    1. Strasbourg, France

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Part of the book series: Nato Science Series C: (ASIC, volume 15)

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Table of contents (10 papers)

  1. Front Matter

    Pages I-VIII
    Download chapter PDF

  2. Fundamentals of Computational Quantum Chemistry

    • B. T. Sutcliffe
    Pages 1-105

  3. Fundamentals of Computer Hard- and Software in Relation to Quantum Chemical Calculations

    • Geerd H. F. Diercksen, Wolfgang P. Kraemer
    Pages 107-199

  4. The Logic of SCF Procedures

    • A. Veillard
    Pages 201-250

  5. The Configuration Interaction Method

    • Björn Roos
    Pages 251-297

  6. Molecular Properties

    • Peter Swanstrøm, Flemming Hegelund
    Pages 299-345

  7. An Introduction to Molecular Integral Evaluation

    • V. R. Saunders
    Pages 347-424

  8. Correlated Wavefunctions

    • N. C. Handy
    Pages 425-433

  9. Pair Functions and Diagrammatic Perturbation Theory

    • M. A. Robb
    Pages 435-503

  10. Some Applications of Projection Operators

    • R. McWeeny
    Pages 505-528

  11. Molecules in Astrophysics

    • G. Winnewisser
    Pages 529-568
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Keywords

About this book

This book contains the transcripts of the lectures presented at the NATO Advanced study Institute on "Computational Techniques in Quantum Chemistry and Molecular Physics", held at Ramsau, Germany, 4th - 21st Sept. 1974. Quantum theory was developed in the early decades of this century and was first applied to problems in chemistry and molecular physics as early as 1927. It soon emerged however, that it was impossible to con­ sider any but the simplest systems in any quantita­ tive detail because of the complexity of Schrodinger's equation which is the basic equation for chemical and molecular physics applications. This remained the si­ tuation until the development, after 1950, of elec­ tronic digital computers. It then became possible to attempt approximate solutions of Schrodinger's equa­ tion for fairly complicated systems, to yield results which were sufficiently accurate to make comparison with experiment meaningful. Starting in the early nineteen sixties in the United States at a few centres with access to good computers an enormous amount of work went into the development and implementation of schemes for approximate solu­ tions of Schrodinger's equation, particularly the de­ velopment of the Hartree-Fock self-consistent-field scheme. But it was soon found that the integrals needed for application of the methods to molecular problems are far from trivial to evaluate and cannot be easily approximated.

Editors and Affiliations

  • Munich, Germany

    G. H. F. Diercksen

  • York, England

    B. T. Sutcliffe

  • Strasbourg, France

    A. Veillard

Bibliographic Information

  • Book Title: Computational Techniques in Quantum Chemistry and Molecular Physics

  • Book Subtitle: Proceedings of the NATO Advanced Study Institute held at Ramsau, Germany, 4–21 September, 1974

  • Editors: G. H. F. Diercksen, B. T. Sutcliffe, A. Veillard

  • Series Title: Nato Science Series C:

  • DOI: https://doi.org/10.1007/978-94-010-1815-9

  • Publisher: Springer Dordrecht

  • eBook Packages: Springer Book Archive

  • Copyright Information: D. Reidel Publishing Company, Dordrecht 1975

  • Hardcover ISBN: 978-90-277-0588-4Published: 31 May 1975

  • Softcover ISBN: 978-94-010-1817-3Published: 13 October 2011

  • eBook ISBN: 978-94-010-1815-9Published: 06 December 2012

  • Series ISSN: 1389-2185

  • Edition Number: 1

  • Number of Pages: VIII, 568

  • Topics: Numeric Computing, Theoretical, Mathematical and Computational Physics

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