compchem-si

Name	compchem-si JSON
Version	0.1.0 JSON
	download
home_page	None
Summary	A plugin for generating SI data from Gaussian output files
upload_time	2024-06-10 15:46:37
maintainer	None
docs_url	None
author	None
requires_python	>=3.10
license	None
keywords	gaussian electronic structure calculations
VCS
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coveralls test coverage	No coveralls.

            
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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:
```python


            

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