2020-03-28
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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
- A user-guide written in Ipython notebook can be found in https://github.com/pyscf/PySCF_Tutorial. This repository documents the basic structure of PySCF input script and the use of regular methods which were routinely executed in most quantum chemistry packages. It also provides an implementation to drive PySCF program in a simple manner.
- Developer's tutorial can be found in the online documentation http://pyscf.org/pyscf/tutorial.html#tutorial and the repository above https://github.com/pyscf/PySCF_Tutorial/blob/master/dev_guide.ipynb
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
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