Recent developments in the PySCF program package.

  title={Recent developments in the PySCF program package.},
  author={Qiming Sun and Xing Zhang and Samragni Banerjee and Peng Bao and Marc Barbry and Nick S Blunt and Nikolay A. Bogdanov and George H. Booth and Jia Chen and Zhi-Hao Cui and Janus Juul Eriksen and Yang Gao and Sheng Guo and Jan Hermann and Matthew R. Hermes and Kevin J Koh and Peter Koval and Susi Lehtola and Zhendong Li and Junzi Liu and Narbe Mardirossian and James D. McClain and Mario Motta and Bastien Mussard and Hung Q. Pham and Artem Pulkin and Wirawan Purwanto and Paul J. Robinson and Enrico Ronca and Elvira R. Sayfutyarova and Maximilian Scheurer and Henry F. Schurkus and James E. T. Smith and Chong Sun and Shi-Ning Sun and Shiv Upadhyay and Lucas K. Wagner and Xiao Wang and Alec F. White and James Daniel Whitfield and Mark J. Williamson and Sebastian Wouters and J. Yang and Jason M. Yu and Tianyu Zhu and Timothy C. Berkelbach and Sandeep Sharma and Alexander Yu. Sokolov and Garnet Kin-Lic Chan},
  journal={The Journal of chemical physics},
  volume={153 2},
PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows. This paper explains the design and philosophy behind PySCF that enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using PySCF as a development environment. We then summarize the capabilities… 

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