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).


You can also download the PDF version of this manual.