PyFrag - Streamlining your reaction path analysis

@article{Zeist2008PyFragS,
  title={PyFrag - Streamlining your reaction path analysis},
  author={Willem-Jan Van Zeist and C{\'e}lia Fonseca Guerra and F. Matthias Bickelhaupt},
  journal={Journal of computational chemistry},
  year={2008},
  volume={29 2},
  pages={312-5}
}
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… CONTINUE READING