About PySCF

People

Board of directors

Maintainers

  • Zhihao Cui, Caltech
  • Yang Gao, Caltech
  • Iliya Sabzevari, UC Boulder
  • James Smith, UC Boulder
  • Xiao Wang, Flatiron Institute

Funding

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 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.

Citing PySCF

If you use PySCF in your published research, we ask that you please cite the relevant papers:

General

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) [Bibtex]

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

CASSCF

A general second order complete active space self-consistent-field solver for large-scale systems, Q. Sun, J. Yang, and G. K.-L. Chan, Chem. Phys. Lett. 683, 291 (2017) [Bibtex]

Periodic boundary conditions

Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids J. McClain, Q. Sun, G. K.-L. Chan, and T. C. Berkelbach, J. Chem. Theory Comput. 13, 1209 (2017) [Bibtex]

Gaussian and plane-wave mixed density fitting for periodic systems Q. Sun, T. C. Berkelbach, J. McClain, G. K.-L. Chan, J. Chem. Phys. 147, 164119 (2017) [Bibtex]