PySCF
PySCF is a free, open-source quantum chemistry and solid-state physics software package designed to perform electronic structure calculations in molecular and periodic systems.
Software Application
Documentation
Publications
Q. Sun, T.C. Berkelbach, N.S. Blunt, G.H. Booth, S. Guo, Z. Li, J. Liu, J. McClain, E.R. Sayfutyarova, S. Sharma, S. Wouters, and G.K.-L. Chan, “PySCF: the Python‐based simulations of chemistry framework,” WIREs Comput. Mol. Sci. 8, e1340 (2018). DOI: 10.1002/wcms.1340
D.V. Chulhai and J.D. Goodpaster, “Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems,” J. Chem. Theory Comput. 14, 1928 (2018). DOI: 10.1021/acs.jctc.7b01154
CCS Contributor(s)
Software Contributions Supported by CCS award
The NMGC team contributes to PySCF through the development of approaches for quantum embedding calculations. Future goals are the development of robust quantum methods for highly accurate calculations in large systems.
Summary
PySCF is a free, open-source quantum chemistry and solid-state physics software package designed to perform electronic structure calculations in molecular and periodic systems.