Article · Wikipedia archive · Last revised Jul 12, 2026

PySCF

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.

Last revised
Jul 12, 2026
Read time
≈ 1 min
Length
184 w
Citations
5
Source
Wikipedia ↗

Python-based Simulations of Chemistry Framework (PySCF) is an ab initio computational chemistry program natively implemented in Python program language.12 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.2 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.2 PySCF2.0 is the latest version of the program.3

See also

See also

References

References

  1. 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.
  2. Qiming Sun. "Welcome to PySCF documentation! — PySCF 1.3 alpha documentation". Retrieved 2017-08-12.
  3. 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.
External links