A plugin for generating SI data from Gaussian output files
Project description
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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