The Python-based Simulations of Chemistry Framework (PySCF) is an open-source collection of electronic structure modules powered by Python.
The package provides a simple, lightweight, and efficient platform for quantum chemistry calculations and methodology development.
PySCF can be used to simulate the properties of molecules, crystals, and custom Hamiltonians using mean-field and post-mean-field methods. To ensure ease of extensibility, almost all of the features in PySCF are implemented in Python, while computationally critical parts are implemented and optimized in C.

Version: 2.1.1

Availability: LEONARDO

Target: all

Official web site: PySCF web page

Related Commands:

The version installed on Leonardo could be used with Open-mmpol