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The Python-based Simulations of Chemistry Framework (PySCF)

Sun, Qiming and Berkelbach, Timothy C. and Blunt, Nick S. and Booth, George H. and Guo, Sheng and Li, Zhendong and Liu, Junzi and McClain, James D. and Sayfutyarova, Elvira R. and Sharma, Sandeep and Wouters, Sebastian and Chan, Garnet Kin-Lic (2018) The Python-based Simulations of Chemistry Framework (PySCF). Wiley Interdisciplinary Reviews: Computational Molecular Science, 8 (1). Art. No. e1340. ISSN 1759-0876.

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Python-based simulations of chemistry framework (PySCF) is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, so as to facilitate new method development and enable flexible computational workflows. The package provides a wide range of tools to support simulations of finite-size systems, extended systems with periodic boundary conditions, low-dimensional periodic systems, and custom Hamiltonians, using mean-field and post-mean-field methods with standard Gaussian basis functions. To ensure ease of extensibility, PySCF uses the Python language to implement almost all of its features, while computationally critical paths are implemented with heavily optimized C routines. Using this combined Python/C implementation, the package is as efficient as the best existing C or Fortran-based quantum chemistry programs. In this paper, we document the capabilities and design philosophy of the current version of the PySCF package.

Item Type:Article
Related URLs:
URLURL TypeDescription Paper
Sun, Qiming0000-0003-0528-6186
Berkelbach, Timothy C.0000-0002-7445-2136
Guo, Sheng0000-0002-1083-1882
Li, Zhendong0000-0002-0683-6293
Sharma, Sandeep0000-0002-6598-8887
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2017 Wiley Periodicals, Inc. Issue online: 15 December 2017; Version of record online: 28 September 2017; Manuscript Accepted: 7 May 2017; Manuscript Revised: 30 April 2017; Manuscript Received: 27 February 2017. QS would like to thank Junbo Lu and Alexander Sokolov for testing functionality and for useful suggestions for the program package. The development of different components of the PySCF package has been generously supported by several sources. Most of the molecular quantum chemistry software infrastructure was developed with support from the US National Science Foundation, through grants NSF:CHE:1650436 and NSF:CHE:1657286. The periodic mean-field infrastructure was developed with support from NSF:CHE:1657286. The excited state periodic coupled cluster methods were developed with support from the US Department of Energy, Office of Science, through the grants de-sc0010530 and de-sc0008624. Additional support for the extended system methods has been provided by the Simons Foundation through the Simons Collaboration on the Many Electron Problem, a Simons Investigatorship in Theoretical Physics, the Princeton Center for Theoretical Science, and startup funds from Princeton University and the California Institute of Technology.
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0010530
Department of Energy (DOE)DE-SC0008624
Simons FoundationUNSPECIFIED
Princeton University UNSPECIFIED
Issue or Number:1
Record Number:CaltechAUTHORS:20170206-112450918
Persistent URL:
Official Citation:Sun, Q., Berkelbach, T. C., Blunt, N. S., Booth, G. H., Guo, S., Li, Z., Liu, J., McClain, J. D., Sayfutyarova, E. R., Sharma, S., Wouters, S. and Chan, G. K.-L. (2018), PySCF: the Python-based simulations of chemistry framework. WIREs Comput Mol Sci, 8: n/a, e1340. doi:10.1002/wcms.1340
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:74078
Deposited By: Donna Wrublewski
Deposited On:06 Feb 2017 20:16
Last Modified:03 Oct 2019 16:34

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