TopChem2 is a standalone program specifically designed for the topological analysis of the electron density/the electron localization function (ELF)/the Molecular Electrostatic Potential (MEP) functions from three-dimensional cube grids link1 link2 or from wfn gaussian files link3 . The program makes use of a full algorithm enabling to numerically assign the data points grids to basin volumes. It is distributed as binary only, free of charge. Easily usable in command-line or via a Graphical User Interface written in Python3, automatic and robust. by J. Pilmé, Laboratoire de Chimie Théorique - Sorbonne Université |
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