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Geometrical Derivatives of Energy Surfaces and Molecular Properties

  • Book
  • © 1986

Overview

Editors:
  1. Poul Jørgensen

    1. Department of Chemistry, Aarhus University, Aarhus, Denmark

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    You can also search for this editor in PubMed   Google Scholar

  2. Jack Simons

    1. Department of Chemistry, University of Utah, Salt Lake City, USA

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    You can also search for this editor in PubMed   Google Scholar

Part of the book series: Nato Science Series C: (ASIC, volume 166)

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Table of contents (25 chapters)

  1. Front Matter

    Pages i-ix
    Download chapter PDF

  2. Hamiltonian Expansion in Geometrical Distortions

    • Trygve U. Helgaker
    Pages 1-16

  3. MCSCF Analytical Energy Derivatives Using a Response Function Approach

    • Poul Jørgensen
    Pages 17-25

  4. Configuration Interaction Energy Derivatives

    • Jack Simons
    Pages 27-34

  5. Analytical Evaluation of Gradients in Coupled-Cluster and Many-Body Perturbation Theory

    • Rodney J. Bartlett
    Pages 35-61

  6. MCSCF Energy Derivatives Using Fock Operator Methods

    • Mark R. Hoffmann, Henry F. Schaefer III
    Pages 63-77

  7. Third and Fourth Derivatives of the Hartree-Fock Energy: Formalism and Applications

    • J. F. Gaw, N. C. Handy
    Pages 79-93

  8. Strategies of Gradient Evaluation for Dynamical Electron Correlation

    • Péter Pulay, Svein Saebø
    Pages 95-107

  9. MBPT Evaluation of Energy Derivatives Using Fock-Operator Methods

    • J. A. Pople
    Pages 109-114

  10. Calculation of Dipole Moments, Polarizabilities and Their Geometrical Derivatives

    • Trygve U. Helgaker
    Pages 115-133

  11. The Calculation of Dipole Moment and Polarizability Derivatives with SCF Wavefunctions

    • R. D. Amos
    Pages 135-145

  12. A Unified Treatment of Energy Derivatives and Non-Adiabatic Coupling Matrix Elements

    • Byron H. Lengsfield III
    Pages 147-155

  13. Geometrical Derivatives of Frequency-Dependent Properties

    • Jeppe Olsen
    Pages 157-166

  14. Energy Derivatives and Symmetry

    • Michel Dupuis, Harry F. King
    Pages 167-178

  15. Techniques Used in Evaluating Orbital and Wavefunction Coefficients and Property Derivatives — eg The Evaluation of M(B)P(T)-2 Second Derivatives

    • N. C. Handy, R. D. Amos, J. F. Gaw, J. E. Rice, E. D. Simandiras, T. J. Lee et al.
    Pages 179-191

  16. The Evaluation of the Wave Function Response Contributions to the Geometrical Derivatives of the Electronic Energy

    • Ron Shepard
    Pages 193-206

  17. Single Configuration SCF Second Derivatives on a Cray

    • Harry F. King, Andrew Komornicki
    Pages 207-214

  18. Direct Methods in the Calculation of Analytical Derivatives of Energy Surfaces and Molecular Properties

    • Hans Jørgen Aa. Jensen
    Pages 215-227

  19. Walking on MCSCF Potential Energy Surfaces: Application to H2O2 and NH3

    • Danny L. Yeager, Hans Jørgen Aa. Jensen, Poul Jørgensen, Trygve U. Helgaker
    Pages 229-241

  20. The Location and Characterization of Stationary Points on Molecular Potential Energy Surfaces

    • Donald C. Comeau, Robert J. Zellmer, Isaiah Shavitt
    Pages 243-251
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Keywords

About this book

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.

Editors and Affiliations

  • Department of Chemistry, Aarhus University, Aarhus, Denmark

    Poul Jørgensen

  • Department of Chemistry, University of Utah, Salt Lake City, USA

    Jack Simons

Bibliographic Information

  • Book Title: Geometrical Derivatives of Energy Surfaces and Molecular Properties

  • Editors: Poul Jørgensen, Jack Simons

  • Series Title: Nato Science Series C:

  • DOI: https://doi.org/10.1007/978-94-009-4584-5

  • Publisher: Springer Dordrecht

  • eBook Packages: Springer Book Archive

  • Copyright Information: D. Reidel Publishing Company, Dordrecht, Holland 1986

  • Hardcover ISBN: 978-90-277-2176-1Published: 28 February 1986

  • Softcover ISBN: 978-94-010-8537-3Published: 28 January 2012

  • eBook ISBN: 978-94-009-4584-5Published: 06 December 2012

  • Series ISSN: 1389-2185

  • Edition Number: 1

  • Number of Pages: X, 342

  • Topics: Physical Chemistry

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