PySCF Blog¶

Here we post updates about the software and tutorials on how best to use PySCF.

Shortcuts¶

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!