PySCF

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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.{{Cite journal|last1=Sun|first1=Q.|last2=Zhang|first2=X.|last3=Banerjee|first3=S.|display-authors=1|title=Recent developments in the PySCF program package|journal=J. Chem. Phys.|volume=153|pages=024109|date=2020|issue=2 |doi=10.1063/5.0006074|pmid=32668948 |arxiv=2002.12531|s2cid=211572993 }}