Python-based Simulations of Chemistry Framework

Build Status codecov

2020-6-10

Installation

Tutorials

Citing PySCF

The following paper should be cited in publications utilizing the PySCF program package:

PySCF: the Python-based Simulations of Chemistry Framework, 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, G. K.-L. Chan (2018), PySCF: the Python‚Äźbased simulations of chemistry framework. WIREs Comput. Mol. Sci., 8: e1340. doi:10.1002/wcms.1340

Bug reports and feature requests

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