The MolSSI and the Environmental Molecular Sciences Laboratory (EMSL) are proud to announce a beta release of a new Basis Set Exchange (BSE – https://www.basissetexchange.org/). This collaborative effort is an update of the original Basis Set Exchange with new features and updated/revised data. The goal of this project is to create a consistent, thoroughly-curated database of basis sets, provide a standard nomenclature for quantum chemistry basis sets, and provide multiple methods for accessing the basis sets.
Pople, Dunning, Ahlrichs, STO and several fitting basis sets as well as the CRENBL, LANL and def2 ECPs are currently available. More of the original BSE basis sets will be available in the future.
Features of the new BSE include:
In addition to these new features, we strongly encourage the community to contribute additional basis sets and features through the typical GitHub pull request procedures, or by e-mail to core developers Ben Pritchard and Doaa Altarawy at email@example.com. Users can also contribute ideas for new features using GitHub issues.
We thank community members Grant Hill, Arnim Hellweg, Frank Jensen, and Lori Burns for contributing basis sets and advice on the development of this beta version.