Welcome to PySCF documentation!

Pyscf is a quantum chemistry package written in python. The package aims to provide a simple, light-weight and efficient platform for quantum chemistry code developing and calculation. The program is developed in the principle of

  • Easy to install, to use, to extend and to be embedded;
  • Minimal requirements on libraries (No Boost, MPI) and computing resources (perhaps losing efficiency to reduce I/O);
  • 90/10 Python/C, only computational hot spots were written in C;
  • 90/10 functional/OOP, unless performance critical, functions are pure.

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