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Keywords:

  • activation strain model;
  • ADF;
  • energy decomposition;
  • potential energy surfaces;
  • PyFrag

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