The development of PySCF began in 2014. Since then, it has changed from being a single-group code to one relied on daily by over 100 research teams in academia and industry across the world. For more details, see its extensive list of features, version history, and example benchmark data.


Board of directors


  • Zhihao Cui, Caltech

  • Yang Gao, Caltech

  • Iliya Sabzevari, UC Boulder

  • James Smith, Flatiron Institute

  • Xiao Wang, Flatiron Institute

How to cite

  • Recent developments in the PySCF program package, Q. Sun, X. Zhang, S. Banerjee, P. Bao, M. Barbry, N. S. Blunt, N. A. Bogdanov, G. H. Booth, J. Chen, Z.-H. Cui, J. J. Eriksen, Y. Gao, S. Guo, J. Hermann, M. R. Hermes, K. Koh, P. Koval, S. Lehtola, Z. Li, J. Liu, N. Mardirossian, J. D. McClain, M. Motta, B. Mussard, H. Q. Pham, A. Pulkin, W. Purwanto, P. J. Robinson, E. Ronca, E. R. Sayfutyarova, M. Scheurer, H. F. Schurkus, J. E. T. Smith, C. Sun, S.-N. Sun, S. Upadhyay, L. K. Wagner, X. Wang, A. White, J. Daniel Whitfield, M. J. Williamson, S. Wouters, J. Yang, J. M. Yu, T. Zhu, T. C. Berkelbach, S. Sharma, A. Yu. Sokolov, and G. K.-L. Chan, J. Chem. Phys. 153, 024109 (2020)

  • 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, S. Sharma, S. Wouters, and G. K.-L. Chan, WIREs Comput. Mol. Sci. 8, e1340 (2018)

  • Libcint: An efficient general integral library for Gaussian basis functions, Q. Sun, J. Comp. Chem. 36, 1664 (2015)


The development of PySCF has been and continues to be generously supported by a number of funding agencies. Most of the molecular quantum chemistry software infrastructure was developed with support from the US National Science Foundation, through grants CHE-1650436 and ACI-1657286. The periodic mean-field infrastructure was developed with support from ACI-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 Flatiron Institute, 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.