# About

## People

### Board of directors
- Timothy Berkelbach, Columbia and Flatiron Institute
- Garnet Chan, Caltech
- Sandeep Sharma, UC Boulder
- Alexander Sokolov, Ohio State
- Qiming Sun, Tencent Quantum Laboratory
  
### Maintainers
- Zhihao Cui, Caltech
- Yang Gao, Caltech
- Iliya Sabzevari, UC Boulder
- James Smith, Flatiron Institute
- 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](http://dx.doi.org/10.1002/wcms.1340), 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](http://dx.doi.org/10.1002/jcc.23981), Q. Sun, J. Comp. Chem. 36, 1664 (2015)

### CASSCF
- [A general second order complete active space self-consistent-field solver for large-scale systems](http://www.sciencedirect.com/science/article/pii/S0009261417302166), 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](https://pubs.acs.org/doi/10.1021/acs.jctc.7b00049) 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](https://aip.scitation.org/doi/10.1063/1.4998644) Q. Sun, T. C. Berkelbach, J. McClain, G. K.-L. Chan, J. Chem. Phys. 147, 164119 (2017) [Bibtex]