PySCF

<p>Python-based Simulations of Chemistry Framework (PySCF) is an <a href="/facts/Ab_initio_quantum_chemistry_methods/Rwuu2At1">ab initio</a> <a href="/facts/Computational_chemistry/KyuCgRV3">computational chemistry</a> program natively implemented in <a href="/facts/Python_(programming_language)/YbuGqofa">Python</a> 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 <a href="/facts/Hartree%25E2%2580%2593Fock/U9mlRWVR">Hartree–Fock</a>, <a href="/facts/M%25C3%25B8ller%25E2%2580%2593Plesset_perturbation_theory/AuKWfsI2">MP2</a>, <a href="/facts/Density_functional_theory/wwz4Gqdg">density functional theory</a>, <a href="/facts/MCSCF/aYG0afB3">MCSCF</a>, <a href="/facts/Coupled_cluster/VAdquKSJ">coupled cluster</a> 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 <a href="/facts/C_(programming_language)/Ky2No763">C</a>/<a href="/facts/Fortran/m1KqjcMU">Fortran</a>-based quantum chemistry program. PySCF is developed by Qiming Sun. PySCF2.0 is the latest version of the program.
</p>

PySCF open-in-new

PySCF