New PyFrag by Xiaobo Sun and Thomas Soini

Xiaobo Sun and Thomas Soini have developed and released a completely new, rewritten version of PyFrag. The PyFrag 2017 program is a wrapper for the Amsterdam Density Functional (ADF) package which facilitates routine explorations and analyses (in terms of user-defined fragments) of one- or multidimensional potential energy surfaces with the ADF program. PyFrag enables in particular a user-friendly analysis of reaction paths in terms of the extended Activation Strain model of chemical reactivity. For more details, click here [16 October 2017].

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