𝔖 Bobbio Scriptorium
✦   LIBER   ✦

PyFrag—Streamlining your reaction path analysis

✍ Scribed by Willem-Jan Van Zeist; Célia Fonseca Guerra; F. Matthias Bickelhaupt

Book ID
102303130
Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
353 KB
Volume
29
Category
Article
ISSN
0192-8651

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✦ Synopsis

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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