Basis Set Exchange - Library

This project is the data repository for basis sets found in quantum chemistry, plus a library for reading and manipulating the basis sets.

With this library, you can obtain basis sets in various formats, manipulate them (contract, uncontract), as well as convert basis set files between formats. Reference information can also be queried.

The library also contains a command line interface. See The bse command line interface.

This library is a core part of the Basis Set Exchange (https://www.basissetexchange.org) and is a collaboration between the Molecular Sciences Software Institute (https://molssi.org) and the Environmental Molecular Sciences Laboratory (https://www.emsl.pnl.gov)

The code for this project is located on GitHub at https://github.com/MolSSI-BSE/basis_set_exchange

Citation

When publishing results obtained from use of the Basis Set Exchange software, please cite:

  • A New Basis Set Exchange: An Open, Up-to-date Resource for the Molecular Sciences Community Benjamin P. Pritchard, Doaa Altarawy, Brett Didier, Tara D. Gibson, and Theresa L. Windus J. Chem. Inf. Model. 2019, 59(11), 4814-4820, doi:10.1021/acs.jcim.9b00725

For citing the previous EMSL/PNNL Basis Set Exchange, please cite the following references:

  • The Role of Databases in Support of Computational Chemistry Calculations, Feller, D., J. Comp. Chem. 1996, 17(13), 1571-1586

  • Basis Set Exchange: A Community Database for Computational Sciences Schuchardt, K.L., Didier, B.T., Elsethagen, T., Sun, L., Gurumoorthi, V., Chase, J., Li, J., and Windus, T.L. J. Chem. Inf. Model. 2007, 47(3), 1045-1052, doi:10.1021/ci600510j

License

The code is released under the BSD 3-Clause license. See the LICENSE file for details.

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