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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 Dr. Qiming Sun.
- 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.
- Qiming Sun. "Welcome to PySCF documentation! — PySCF 1.3 alpha documentation". Retrieved 2017-08-12.
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