Welcome to the PySCF Website!

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.

Here is a list of most recent posts:

• 01 February - Geometry Opt in PySCF

  Here’s how we can run a CASSCF geometry optimization of N₂.

• 15 April - Update 4/15/2019

  This year, PySCF will celebrate the 5th anniversary of its first commit. In this short period, PySCF has changed from being a single-group code to one relied on daily by over 100 research teams in academia and industry across the world. The PySCF paper was one of the 10 most downloaded articles in WIREs Computational Molecular Science in 2018!