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Advanced Theories and Computational Approaches to the Electronic Structure of Molecules

  • Book
  • © 1984

Overview

Editors:
  1. Clifford E. Dykstra

    1. School of Chemical Sciences, University of Illinois, Urbana, USA

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Part of the book series: Nato Science Series C: (ASIC, volume 133)

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Table of contents (13 chapters)

  1. Front Matter

    Pages i-viii
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  2. Chemical Computations on an Attached Processor: Quantum Chemistry Applications

    • Thom. H. Dunning Jr., Raymond A. Bair
    Pages 1-12

  3. Considerations in Vectorizing the CI Procedure

    • Charles W. Bauschlicher Jr.
    Pages 13-18

  4. The Method of Self Consistent Electron Pairs. A Matrix Oriented Direct CI

    • Wilfried Meyer, Reinhart Ahlrichs, Clifford E. Dykstra
    Pages 19-38

  5. Evaluation and Processing of Integrals

    • Dermot Hegarty
    Pages 39-66

  6. Multiconfiguration Wavefunctions for Molecules: Current Approaches

    • Thom. H. Dunning Jr.
    Pages 67-78

  7. Internally Contracted MCSCF-SCEP Calculations

    • Hans-Joachim Werner, Ernst-Albrecht Reinsch
    Pages 79-105

  8. Computational Aspects of Direct SCF and MCSCF Methods

    • Jan Almlöf, Peter R. Taylors
    Pages 107-125

  9. Coupled-Cluster Methods for Molecular Calculations

    • Rodney J. Bartlett, Clifford E. Dykstra, Josef Paldus
    Pages 127-159

  10. State-Specific Theory of Electron Correlation in Excited States

    • Cleanthes A. Nicolaides
    Pages 161-184

  11. The Treatment of Electron Correlation: Where do We Go from Here?

    • Isaiah Shavitt
    Pages 185-196

  12. Computer Technology in Quantum Chemistry

    • Clifford E. Dykstra, Henry F. Schaefer III
    Pages 197-202

  13. Problem Limitations and Cost Effectiveness Considerations in Computational Quantum Chemistry

    • J. S. Binkley
    Pages 203-207

  14. Algorithmic Considerations in Large Mainframe Computers

    • J. S. Binkley
    Pages 209-216

  15. Back Matter

    Pages 217-236
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Keywords

About this book

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.

Editors and Affiliations

  • School of Chemical Sciences, University of Illinois, Urbana, USA

    Clifford E. Dykstra

Bibliographic Information

  • Book Title: Advanced Theories and Computational Approaches to the Electronic Structure of Molecules

  • Editors: Clifford E. Dykstra

  • Series Title: Nato Science Series C:

  • DOI: https://doi.org/10.1007/978-94-009-6451-8

  • Publisher: Springer Dordrecht

  • eBook Packages: Springer Book Archive

  • Copyright Information: D. Reidel Publishing Company, Dordrecht, Holland 1984

  • Hardcover ISBN: 978-90-277-1810-5Due: 30 September 1984

  • Softcover ISBN: 978-94-009-6453-2Published: 09 October 2011

  • eBook ISBN: 978-94-009-6451-8Published: 06 December 2012

  • Series ISSN: 1389-2185

  • Edition Number: 1

  • Number of Pages: 248

  • Topics: Physical Chemistry

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