basisopt : quantum chemistry basis set optimization
About
BasisOpt is an open-source library for the optimization of gaussian basis sets, for use in quantum chemistry calculations. We aim to offer:
a software-agnostic interface to allow for reproducibility
automation of the optimization procedure
methods for evaluating and visualising basis sets
a framework for the development of new optimization methods
standardised format for presenting basis set optimization results
It was written predominantly by Robert Shaw (@robertshaw383), with assistance from Grant Hill (@Dr_GHill), as part of an EPSRC-funded project at the University of Sheffield.
Citation
If you make use of this software, please consider citing the following:
[ChemRxiv preprint](https://chemrxiv.org/engage/chemrxiv/article-details/640f48e3b5d5dbe9e832e997)