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Geometrical Derivatives of Energy Surfaces and Molecular Properties

  • Poul Jørgensen
  • Jack Simons
Book

Part of the NATO ASI Series book series (ASIC, volume 166)

Table of contents

  1. Front Matter
    Pages i-ix
  2. Trygve U. Helgaker
    Pages 1-16
  3. Mark R. Hoffmann, Henry F. Schaefer III
    Pages 63-77
  4. Michel Dupuis, Harry F. King
    Pages 167-178
  5. N. C. Handy, R. D. Amos, J. F. Gaw, J. E. Rice, E. D. Simandiras, T. J. Lee et al.
    Pages 179-191
  6. Harry F. King, Andrew Komornicki
    Pages 207-214
  7. Danny L. Yeager, Hans Jørgen Aa. Jensen, Poul Jørgensen, Trygve U. Helgaker
    Pages 229-241
  8. Donald C. Comeau, Robert J. Zellmer, Isaiah Shavitt
    Pages 243-251
  9. A. Jäpelt, E. Nørby Svendsen, J. Oddershede
    Pages 279-288
  10. Back Matter
    Pages 333-341

About this book

Introduction

The development and computational implementation of analytical expres­ sions for the low-order derivatives of electronic energy surfaces and other molecular properties has undergone rapid growth in recent years. It is now fairly routine for chemists to make use of energy gradient information in locating and identifying stable geometries and transition states. The use of second analytical derivative (Hessian or curvature) expressions is not yet routine, and third and higher energy derivatives as well as property (e.g., dipole moment, polarizability) derivatives are just beginning to be applied to chemical problems. This NATO Advanced Research Workshop focused on analyzing the re­ lative merits of various strategies for deriving the requisite analyti­ cal expressions, for computing necessary integral derivatives and wave­ function parameter derivatives, and for efficiently coding these expres­ sions on conventional scalar machines and vector-oriented computers. The participant list contained many scientists who have been instrumen­ tal in bringing this field to fruition as well as eminent scientists who have broad knowledge and experience in quantum chemistry in general.

Keywords

Configuration Interaction H2O2 Transition state chemistry cluster density development electron energy growth information perturbation theory quantum chemistry spectroscopy structure

Editors and affiliations

  • Poul Jørgensen
    • 1
  • Jack Simons
    • 2
  1. 1.Department of ChemistryAarhus UniversityAarhusDenmark
  2. 2.Department of ChemistryUniversity of UtahSalt Lake CityUSA

Bibliographic information

  • DOI https://doi.org/10.1007/978-94-009-4584-5
  • Copyright Information Springer Science+Business Media B.V. 1986
  • Publisher Name Springer, Dordrecht
  • eBook Packages Springer Book Archive
  • Print ISBN 978-94-010-8537-3
  • Online ISBN 978-94-009-4584-5
  • Series Print ISSN 1389-2185
  • Buy this book on publisher's site
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