PyFrag—Streamlining your reaction path analysis

Authors

  • Willem-Jan Van Zeist,

    1. Afdeling Theoretische Chemie, Scheikundig Laboratorium der Vrije Universiteit De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands
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  • Célia Fonseca Guerra,

    1. Afdeling Theoretische Chemie, Scheikundig Laboratorium der Vrije Universiteit De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands
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  • F. Matthias Bickelhaupt

    Corresponding author
    1. Afdeling Theoretische Chemie, Scheikundig Laboratorium der Vrije Universiteit De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands
    • Afdeling Theoretische Chemie, Scheikundig Laboratorium der Vrije Universiteit De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands
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Abstract

The PyFrag program (released as PyFrag2007.01) is a “wrap-around” for the Amsterdam Density Functional (ADF) package and facilitates the extension of the fragment analysis method implemented in ADF along an entire potential energy surface. The purpose is to make analyses of reaction paths and other (in principle also multidimensional) potential energy surfaces more transparent and user-friendly. PyFrag also automates the analysis of reaction paths in terms of the extended activation strain model of chemical reactivity. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008

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