basis-set-exchange 0.4.3

The Quantum Chemistry Basis Set Exchange

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 project is a collaboration between the Molecular Sciences Software Institute (http://www.molssi.org) and the Environmental Molecular Sciences Laboratory (https://www.emsl.pnl.gov)

The source repo is available at https://github.com/MolSSI-BSE/basis_set_exchange

Documentation is available at https://molssi-bse.github.io/basis_set_exchange