Contributed software: PyFrag – reaction path analysis

PyFrag enables user-friendly and routine explorations and analyses of one- or multidimensional potential energy surfaces with the Amsterdam Density Functional (ADF) package. A description, documentation, and downloads of the Python program Pyfrag can be requested from dr. F.M. Bickelhaupt. PyFrag runs on all platforms for which one can install ADF and Python. PyFrag is written by Willem-Jan van Zeist and is under development at the Theoretical Chemistry department at the Vrije Universiteit in Amsterdam. So far it has been mainly used for research in the subgroup of dr. F.M. Bickelhaupt.

W.J. van Zeist, C. Fonseca Guerra, F.M. Bickelhaupt, Reference: PyFrag – Streamlining your reaction path analysis. Journal of Compututational Chemistry 29, 312 (2008).

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