PyFrag 2019

The PyFrag 2019 program (see also SCM's website) was specially designed to facilitate the analysis of reaction mechanism in a more efficient and user-friendly way (see Sun et al. in J. Comput Chem). It facilitates the characterization of reaction mechanisms in terms of the intrinsic properties, such as strain and interaction, of the reactants. This approach is routinely applied in the Bickelhaupt group to understand numerous organic, inorganic, and biomolecular reactions/processes.

PyFrag 2019 automates and reduces the time-consuming and laborious task of setting up, running, analyzing, and visualizing computational data from reaction mechanism studies to a single job (see documentation and code repository). PyFrag 2019 resolves three main challenges associated with the automatized computational exploration of reaction mechanisms: 1) the management of multiple parallel calculations to automatically find a reaction path; 2) the monitoring of the entire computational process along with the extraction and plotting of relevant information from large amounts of data; and 3) the analysis and presentation of these data in a clear and informative way. The activation strain and canonical energy decomposition results that are generated, relate the characteristics of the reaction profile in terms of intrinsic properties (strain, interaction, orbital overlaps, orbital energies, populations) of the reactant species.

Note that PyFrag 2019 is compatible not only with ADF but also with GaussianTurbomoleand ORCA.