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Advanced Theories and Computational Approaches to the Electronic Structure of Molecules

  • Clifford E. Dykstra

Part of the NATO ASI Series book series (ASIC, volume 133)

Table of contents

  1. Front Matter
    Pages i-viii
  2. Charles W. Bauschlicher Jr.
    Pages 13-18
  3. Wilfried Meyer, Reinhart Ahlrichs, Clifford E. Dykstra
    Pages 19-38
  4. Dermot Hegarty
    Pages 39-66
  5. Hans-Joachim Werner, Ernst-Albrecht Reinsch
    Pages 79-105
  6. Jan Almlöf, Peter R. Taylors
    Pages 107-125
  7. Rodney J. Bartlett, Clifford E. Dykstra, Josef Paldus
    Pages 127-159
  8. Clifford E. Dykstra, Henry F. Schaefer III
    Pages 197-202
  9. Back Matter
    Pages 217-236

About this book

Introduction

That there have been remarkable advances in the field of molecular electronic structure during the last decade is clear not only to those working in the field but also to anyone else who has used quantum chemical results to guide their own investiga­ tions. The progress in calculating the electronic structures of molecules has occurred through the truly ingenious theoretical and methodological developments that have made computationally tractable the underlying physics of electron distributions around a collection of nuclei. At the same time there has been consider­ able benefit from the great advances in computer technology. The growing sophistication, declining costs and increasing accessibi­ lity of computers have let theorists apply their methods to prob­ lems in virtually all areas of molecular science. Consequently, each year witnesses calculations on larger molecules than in the year before and calculations with greater accuracy and more com­ plete information on molecular properties. We can surely anticipate continued methodological develop­ ments of real consequence, and we can also see that the advance in computational capability is not about to slow down. The recent introduction of array processors, mUltiple processors and vector machines has yielded a tremendous acceleration of many types of computation, including operations typically performed in quantum chemical studies. Utilizing such new computing power to the ut­ most has required some new ideas and some reformulations of existing methods.

Keywords

algorithms chemistry cluster development distribution electron information molecule physics quantum chemistry structure

Editors and affiliations

  • Clifford E. Dykstra
    • 1
  1. 1.School of Chemical SciencesUniversity of IllinoisUrbanaUSA

Bibliographic information

  • DOI https://doi.org/10.1007/978-94-009-6451-8
  • Copyright Information Springer Science+Business Media B.V. 1984
  • Publisher Name Springer, Dordrecht
  • eBook Packages Springer Book Archive
  • Print ISBN 978-94-009-6453-2
  • Online ISBN 978-94-009-6451-8
  • Series Print ISSN 1389-2185
  • Buy this book on publisher's site
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