PySCF

基于 Python 的化学模拟框架 (PySCF) 是由 Python 提供支持的电子结构模块的开源集合。该软件包为量子化学计算和方法开发提供了一个简单、轻量且高效的平台。PySCF 可用于使用平均场和后平均场方法模拟分子、晶体和自定义哈密顿量的属性。为了确保易于扩展，PySCF 中的几乎所有功能都用 Python 实现，而计算关键部分则用 C 实现和优化。使用这种组合的 Python/C 实现，该包与现有的最佳 C 或基于 Fortran量子化学程序。除了核心库之外，PySCF 还支持丰富的扩展模块生态系统。

PySCF官方网站

https://pyscf.org

PySCF官方GitHub

https://github.com/pyscf

https://github.com/pyscf/pyscf

PySCF安装

pip 安装 PySCF

pip install pyscf

#升级
pip install --upgrade pyscf

从PySCF 2.0版本开始，部分模块是独立开发的；

pip install pyscf[geomopt]

或

pip install pyscf[all]

conda 安装 PySCF

conda install -c pyscf pyscf

引用 PySCF

The following paper should be cited in publications utilizing the PySCF program package:

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, E. R. Sayfutyarova, S. Sharma, S. Wouters, G. K.-L. Chan (2018), WIREs Comput. Mol. Sci., 8: e1340. doi:10.1002/wcms.1340

Recent developments in the PySCF program package, Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus J. Eriksen, Yang Gao, Sheng Guo, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D. McClain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira R. Sayfutyarova, Maximilian Scheurer, Henry F. Schurkus, James E. T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Yu. Sokolov, and Garnet Kin-Lic Chan, J. Chem. Phys., 153, 024109 (2020). doi:10.1063/5.0006074