Python-based Simulations of Chemistry Framework

2021-11-01

Announcement

PySCF annual developer's meeting

Dear PySCF developer community,

Thank you for your interest in PySCF and all your contributions to this software tool. The community has grown tremendously in the last few years to the point that many of us have never met! To this end, we will be hosting the 1st annual PySCF developer conference July 28-29 2022 in Pasadena, California. At the current time we are in the early planning stages. If you are interested in attending, please use the following Google Form, and more information will be available soon.

best wishes,

The PySCF board

Installation

Install stable release
```
  pip install pyscf
```
(Optionally) Extensions projects geomopt, dftd3, dmrgscf, doci, icmpspt, properties, semiempirical, shciscf ... (more on https://github.com/pyscf) can be installed using pip
```
  pip install pyscf[all]
```
Install an individual extension
```
  pip install pyscf[dftd3]
```
More details of custom install can be found in installation manual

Citing 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

Bug reports and feature requests