Welcome to the PySCF Website!ΒΆ

The Python-based Simulations of Chemistry Framework (PySCF) is an open-source collection of electronic structure modules powered by Python. The package aims to provide a simple, lightweight, and efficient platform for quantum chemistry calculations and methodology development.

In addition to the core libraries, PySCF supports a rich ecosystem of plugins and external modules that, for example, provide MPI versions of some routines, additional quantum chemistry methods and analysis, interface with quantum computing toolkits etc. See Extension modules.

You can also download the PDF version of this manual.