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Build Status

WARNING

The public API is currently in beta testing. I am not planning on changing api endpoints, but cannot guarantee it at the moment.

If you are interested in heavy use of the public API, then feel free to contact me.

Overview

This project aims to document the REST API of the Basis Set Exchange. Examples are also included in this repository.

Documentation generated from this repo can be found at https://molssi-bse.github.io/basis_set_exchange-apidoc

Basis Set Exchange Website

If you are looking for the Basis Set Exchange website (which can be used to browse and download this data in a more user-friendly way), visit https://www.basissetexchange.org

For the main project, containing basis set data, visit 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 Pritchard, Benjamin P. and Altarawy, Doaa and Windus, Theresa L. Manuscript in Preparation

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

This project is released under the BSE 3-Clause license. See LICENSE for details.

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