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Practical Ab Initio Methods for Molecular Electronic Structure Studies. I. An Overview

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Problem Solving in Computational Molecular Science

Part of the book series: NATO ASI Series ((ASIC,volume 500))

Abstract

An overview of practical ab initio methods for molecular electronic structure studies is given. A graphical interface, the UNICHEM computational chemistry package, is used to emphasize the various choices made in performing an electronic structure calculation and, in particular, to describe the way in which these choices affect both the utility of the results obtained and the tractability of the computation.

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Author information

Authors and Affiliations

  1. Rutherford Appleton Laboratory, Oxfordshire OX11 0QX, Chilton, England

    S. Wilson

Authors
  1. S. Wilson
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Editor information

Editors and Affiliations

  1. Rutherford Appleton Laboratory, Oxfordshire, UK

    S. Wilson

  2. Max-Planck Institut for Astrophysik, Garching, Germany

    G. H. F. Diercksen

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© 1997 Kluwer Academic Publishers

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Wilson, S. (1997). Practical Ab Initio Methods for Molecular Electronic Structure Studies. I. An Overview. In: Wilson, S., Diercksen, G.H.F. (eds) Problem Solving in Computational Molecular Science. NATO ASI Series, vol 500. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-0039-4_3

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  • DOI: https://doi.org/10.1007/978-94-009-0039-4_3

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-6506-1

  • Online ISBN: 978-94-009-0039-4

  • eBook Packages: Springer Book Archive

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