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A plugin for generating SI data from Gaussian output files

Project description

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Molecule Reorientation and .sum file handling

This package provides utilities to take Gaussian output files and generate a page containing information on the molecule. The page currently contains a visual representation of the molecule, its associated energy in Hartree, and its molecular geometry.

Authors

Kevin Lefrancois-Gagnon Robert C. Mawhinney

Installation

pip install compchem-si

Example Usage:



          

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