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Package for calculating space-reduced bond-order grids for diatomics

Project description

# srbogrid - Space-Reduced Bond Order Grid

This module calculates the Space-Reduced Bond Order grids for optimal configuration space sampling of the potenial energy curves for diatomics.

The code is based on the work described in: Rampino, S. (2016). Configuration-Space Sampling in Potential Energy Surface Fitting: A Space-Reduced Bond-Order Grid Approach. The Journal of Physical Chemistry A, 120(27), 4683–4692. [doi: 10.1021/acs.jpca.5b10018](

## Tutorial

A short tutorial is available [here]( as a jupyter notebook.

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