2024-02-03
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Install stable release
pip install pyscf -
(Optionally) Extensions projects geomopt, dmrgscf, doci, fciqmc, 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[geomopt] -
More details of custom install can be found in installation manual
The following paper should be cited in publications utilizing the PySCF program package:
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
As PySCF does not implement density functionals, instead employing external libraries to handle their evaluation, these libraries should also be cited in publications employing PySCF for density functional calculations.
If your calculation employed Libxc, cite
Recent developments in libxc — A comprehensive library of functionals for density functional theory, Susi Lehtola, Conrad Steigemann, Micael J.T. Oliveira, and Miguel A.L. Marques, SoftwareX 7, 1 (2018). doi:10.1016/j.softx.2017.11.002
If your calculation employed XCFun, cite
Arbitrary-order density functional response theory from automatic differentiation, Ulf Ekström, Lucas Visscher, Radovan Bast, Andreas J. Thorvaldsen, and Kenneth Ruud, J. Chem. Theory Comput. 6, 1971 (2010). doi:10.1021/ct100117s
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