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A General SCF Theory

  • Textbook
  • © 1978

Overview

Authors:
  1. Ramon Carbo

    1. Division of Theoretical Chemistry, Department of Chemistry, University of Alberta, Edmonton, Alberta, Canada
      Departamento de Biomatematicas, Facultad de Medicina, Universidad Autonoma de Barcelona, Bellaterra, Spain

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  2. Josep M. Riera

    1. Centro de Calculo and Seccion de Quimica Cuantica, Departamento de Quimica Organica, Instituto Quimico de Sarria, Barcelona-17, Spain

    View author publications

    You can also search for this author in PubMed   Google Scholar

Part of the book series: Lecture Notes in Chemistry (LNC, volume 5)

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Table of contents (11 chapters)

  1. Front Matter

    Pages I-XII
    Download chapter PDF

  2. Historical Review

    • Ramon Carbo, Josep M. Riera
    Pages 1-4

  3. Electronic Energy, Fock Operators and Coupling Operators

    • Ramon Carbo, Josep M. Riera
    Pages 5-22

  4. Eigenspace Manipulations

    • Ramon Carbo, Josep M. Riera
    Pages 23-33

  5. Multiconfigurational Structure of Monoconfigurational SCF Procedures

    • Ramon Carbo, Josep M. Riera
    Pages 34-40

  6. Paired Excitation Multiconfigurational SCF

    • Ramon Carbo, Josep M. Riera
    Pages 41-49

  7. SCF Perturbation Theory

    • Ramon Carbo, Josep M. Riera
    Pages 50-67

  8. General Theory for Two and Three Electron Systems

    • Ramon Carbo, Josep M. Riera
    Pages 68-77

  9. Approximate SCF Theories

    • Ramon Carbo, Josep M. Riera
    Pages 78-92

  10. Miscellaneous Remarks

    • Ramon Carbo, Josep M. Riera
    Pages 93-103

  11. The Problem of the Helium Atom First Excited Singlet State

    • Ramon Carbo, Josep M. Riera
    Pages 104-113

  12. Applications

    • Ramon Carbo, Josep M. Riera
    Pages 114-159

  13. Back Matter

    Pages 160-210
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Keywords

About this book

We live in a molecular world, almost closed shell in nature, and for this reason Chemistry has been a science dealing with closed shell mol­ ecules. However, the high degree of experimental sophistication reached in the past decade has made more apparent the role of open shell structures in chemical research. A parallel phenomenon can be observed in the development of SCF theory, where closed shell molecular calculations at any level of complexity compose the main body of references which can be obtained in Quantum Chemistry today. Besides the linkage between experimental and theoretical behaviour, there are, obviously, other reasons which can be attached to a lack of molecular open shell calculations. Among others, there was no connec­ tionbetween closed or open shell theoretical treatments. In this manner, many computational features used by closed shell connoisseurs have not been extended to other computational areas. Since the work of Roothaan in 1960, the open shell molecular landscape has been, the­ oretically, a very closed one. Further development of SCF theory, which has led to an outburst of multiconfigurational procedures, has paid no, or very faint, attention to the interconnection between these SCF theory advanced features, the open shell framework and closed shell common practice. A good theoretical goal, generally speaking, and in particular inside SCF theory, may consist of a procedure which can be used to solve a given chemical problem, within the physical and approx­ imate limits of the theory.

Authors and Affiliations

  • Division of Theoretical Chemistry, Department of Chemistry, University of Alberta, Edmonton, Alberta, Canada

    Ramon Carbo

  • Departamento de Biomatematicas, Facultad de Medicina, Universidad Autonoma de Barcelona, Bellaterra, Spain

    Ramon Carbo

  • Centro de Calculo and Seccion de Quimica Cuantica, Departamento de Quimica Organica, Instituto Quimico de Sarria, Barcelona-17, Spain

    Josep M. Riera

Bibliographic Information

  • Book Title: A General SCF Theory

  • Authors: Ramon Carbo, Josep M. Riera

  • Series Title: Lecture Notes in Chemistry

  • DOI: https://doi.org/10.1007/978-3-642-93075-1

  • Publisher: Springer Berlin, Heidelberg

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer-Verlag Berlin Heidelberg 1978

  • Softcover ISBN: 978-3-540-08535-5Published: 01 January 1978

  • eBook ISBN: 978-3-642-93075-1Published: 06 December 2012

  • Series ISSN: 0342-4901

  • Series E-ISSN: 2192-6603

  • Edition Number: 1

  • Number of Pages: XII, 210

  • Topics: Physical Chemistry

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