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.
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