Methods in Computational Molecular Physics

  • Stephen Wilson
  • Geerd H. F. Diercksen

Part of the NATO ASI Series book series (NSSB, volume 293)

Table of contents

  1. Front Matter
    Pages i-xiv
  2. Stephen Wilson
    Pages 1-1
  3. Brian T. Sutcliffe
    Pages 19-46
  4. R. McWeeny
    Pages 47-56
  5. Josef Paldus
    Pages 99-194
  6. Jens Oddershede
    Pages 303-324
  7. R. McWeeny
    Pages 325-338
  8. R. McWeeny
    Pages 339-351
  9. I. P. Grant
    Pages 513-518

About this book

Introduction

This volume records the lectures given at a NATO Advanced Study Institute on Methods in Computational Molecular Physics held in Bad Windsheim, Germany, from 22nd July until 2nd. August, 1991. This NATO Advanced Study Institute sought to bridge the quite considerable gap which exist between the presentation of molecular electronic structure theory found in contemporary monographs such as, for example, McWeeny's Methods 0/ Molecular Quantum Mechanics (Academic Press, London, 1989) or Wilson's Electron correlation in moleeules (Clarendon Press, Oxford, 1984) and the realization of the sophisticated computational algorithms required for their practical application. It sought to underline the relation between the electronic structure problem and the study of nuc1ear motion. Software for performing molecular electronic structure calculations is now being applied in an increasingly wide range of fields in both the academic and the commercial sectors. Numerous applications are reported in areas as diverse as catalysis and interstellar chernistry, drug design and environmental studies, molecular biology and solid state physics. The range of applications continues to increase as scientists recognize the importance of molecular structure studies to their research activities. Recent years have seen a growing dependence of these applications on program packages, which are often not in the public domain and which may have a somewhat lirnited range of applicability dicta ted by the particular interests and prejudices of the program author.

Keywords

Potential algorithms cluster mechanics scattering scattering theory

Editors and affiliations

  • Stephen Wilson
    • 1
  • Geerd H. F. Diercksen
    • 2
  1. 1.Rutherford Appleton LaboratoryOxfordshireUK
  2. 2.Max-Planck-Institut für AstrophysikGarching bei MünchenGermany

Bibliographic information

  • DOI https://doi.org/10.1007/978-1-4615-7419-4
  • Copyright Information Springer Science+Business Media New York 1992
  • Publisher Name Springer, Boston, MA
  • eBook Packages Springer Book Archive
  • Print ISBN 978-1-4615-7421-7
  • Online ISBN 978-1-4615-7419-4
  • Series Print ISSN 0258-1221
  • About this book