Python-based Simulations of Chemistry Framework (PySCF) is an ab initio computational chemistry program natively implemented in Python program language. The package aims to provide a simple, light-weight and efficient platform for quantum chemistry code developing and calculation. It provides various functions to do the Hartree–Fock, MP2, density functional theory, MCSCF, coupled cluster theory at non-relativistic level and 4-component relativistic Hartree–Fock theory. Although most functions are written in Python, the computation critical modules are intensively optimized in C. As a result, the package works as efficient as other C/Fortran-based quantum chemistry program. PySCF is developed by Qiming Sun. PySCF2.0 is the latest version of the program.
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References
Pirhadi, Somayeh; Sunseri, Jocelyn; Koes, David Ryan (2016). "Open source molecular modeling". Journal of Molecular Graphics and Modelling. 69: 127–143. doi:10.1016/j.jmgm.2016.07.008. ISSN 1093-3263. PMC 5037051. PMID 27631126. https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5037051 ↩
Qiming Sun. "Welcome to PySCF documentation! — PySCF 1.3 alpha documentation". Retrieved 2017-08-12. https://sunqm.github.io/pyscf/ ↩
Qiming Sun. "Welcome to PySCF documentation! — PySCF 1.3 alpha documentation". Retrieved 2017-08-12. https://sunqm.github.io/pyscf/ ↩
Qiming Sun. "Welcome to PySCF documentation! — PySCF 1.3 alpha documentation". Retrieved 2017-08-12. https://sunqm.github.io/pyscf/ ↩
Sun, Q.; et al. (2020). "Recent developments in the PySCF program package". J. Chem. Phys. 153 (2): 024109. arXiv:2002.12531. doi:10.1063/5.0006074. PMID 32668948. S2CID 211572993. /wiki/ArXiv_(identifier) ↩