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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]

PySCF: the Python-based simulations of chemistry framework
×
@article{doi:10.1002/wcms.1340,
title = {PySCF: the Python-based simulations of chemistry framework},
author = {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},
journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
volume = {8},
pages = {e1340},
year = {2018}
doi = {10.1002/wcms.1340},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1340},
}

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

Libcint: An efficient general integral library for Gaussian basis functions
×
@article{10.1002/jcc.23981,
title = {Libcint: An efficient general integral library for Gaussian basis
    functions},
author = {Sun, Qiming},
journal = {Journal of Computational Chemistry},
volume = {36},
pages = {1664-1671},
year = {2015},
doi = {10.1002/jcc.23981},
url = {http://dx.doi.org/10.1002/jcc.23981}
}

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]

A general second order complete active space self-consistent-field solver for large-scale systems
×
@article{10.1016/j.cplett.2017.03.004,
title = "A general second order complete active space self-consistent-field
    solver for large-scale systems",
author = "Qiming Sun and Jun Yang and Garnet Kin-Lic Chan",
journal = "Chemical Physics Letters",
volume = "683",
pages = "291 - 299",
year = "2017",
doi = "10.1016/j.cplett.2017.03.004",
url = "http://www.sciencedirect.com/science/article/pii/S0009261417302166",
}

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-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids
×
@article{doi:10.1021/acs.jctc.7b00049,
title = {Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band
    Structure of Solids}, 
author = {McClain, James and Sun, Qiming and Chan, Garnet Kin-Lic and
    Berkelbach, Timothy C.},
journal = {Journal of Chemical Theory and Computation},
volume = {13},
pages = {1209-1218},
year = {2017},
doi = {10.1021/acs.jctc.7b00049},
URL = { https://doi.org/10.1021/acs.jctc.7b00049},

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]

Gaussian and plane-wave mixed density fitting for periodic systems
×
@article{doi:10.1063/1.4998644,
title = {Gaussian and plane-wave mixed density fitting for periodic systems},
author = {Sun, Qiming and Berkelbach, Timothy C. and McClain, James D. and Chan,
    Garnet Kin-Lic },
journal = {The Journal of Chemical Physics},
volume = {147},
pages = {164119},
year = {2017},
doi = {10.1063/1.4998644},
URL = {https://doi.org/10.1063/1.4998644},
}