Welcome to PySCF documentation!

PySCF is a collection of electronic structure programs powered by Python. The package aims to provide a simple, light-weight, and efficient platform for quantum chemistry calculations and code development. The program is developed with the following principles:

  • Easy to install, to use, to extend and to be embedded;

  • Minimal requirements on libraries (no Boost or MPI) and computing resources (perhaps sacrificing efficiency to reduce I/O);

  • 90/10 Python/C (only computational hot spots are written in C);

  • 90/10 functional/OOP (unless performance critical, functions are pure).

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 Plugins.

You can also download the PDF version of this manual.