PySCF

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]