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Tutorial on Fitting of Potential Energy Surfaces

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Reaction and Molecular Dynamics

Part of the book series: Lecture Notes in Chemistry ((LNC,volume 75))

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Abstract

In this paper we present a tutorial on fitting of potential energy surfaces that was given at the I European Computational Chemistry School on Molecular and Reaction Dynamics. The tutorial consists in four exercises that involve the use of a computer running under UNIX operating system, programs and subroutines for assembling and analyzing potential energy surfaces, numerical methods for fitting and graphical tools for the visualization of results. This paper explains the background of the exercises and guides the reader to the succesful completion of the exercises.

The first exercise is devoted to fitting of potential energy surfaces (PES) by inter-polation methods. Thesecond exercise explains the useof the LEPS function to fit potential energy surfaces. In the third exercise the many-body expansion method is three-dimensional PES fora non-symmetric three-atom reaction. The applied tofita last exercise illustrates the useof bond order coordinatesto represent and develop potential energy functions. It also explains theconcept of many-process expansion.

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Authors and Affiliations

  1. Department of Chemistry, University College London, 20 Gordon Street, WC1H OAJ, London, UK

    Guillermo Ochoa de Aspuru

  2. Departamento de Fisica General y de la Atmosfera, Universidad de Salamanca, Plaza de la Merced 1, 37008, Salamanca, Spain

    María Luz Hernández

Authors
  1. Guillermo Ochoa de Aspuru
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  2. María Luz Hernández
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Editor information

Editors and Affiliations

  1. Dipartimento di Chimica, Università di Perugia, Via Elce di Sotto 8, Perugia, Italy

    Antonio Laganà

  2. Departamento de Química, Universidade de Coimbra, Coimbra, 3049, Portugal

    Antonio Riganelli

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© 2000 Springer-Verlag Berlin Heidelberg

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Ochoa de Aspuru, G., Hernández, M.L. (2000). Tutorial on Fitting of Potential Energy Surfaces. In: Laganà, A., Riganelli, A. (eds) Reaction and Molecular Dynamics. Lecture Notes in Chemistry, vol 75. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-57051-3_14

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  • DOI: https://doi.org/10.1007/978-3-642-57051-3_14

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-41202-1

  • Online ISBN: 978-3-642-57051-3

  • eBook Packages: Springer Book Archive

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