python3-basis_set_exchange-0.12-3.fc45.noarch.rpm

This project is a library containing basis sets for use in quantum chemistry calculations. In addition, this library has functionality for manipulation of basis set data. The goal of this project is to create a consistent, thoroughly curated database of basis sets, and to provide a standard nomenclature for quantum chemistry. The data contained within this library is being thoroughly evaluated and checked against relevant literature, software implementations, and other databases when available. The original data from the PNNL Basis Set Exchange is also available. This library is used to form the backend of the new Basis Set Exchange website. This project is a collaboration between the Molecular Sciences Software Institute (https://molssi.org) and the Environmental Molecular Sciences Laboratory (https://www.emsl.pnl.gov) 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, doi:10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P * 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