The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project

TL;DR

PySCF is a decade-long, open-source Python platform for quantum chemistry, continuously evolving with new modules, methodologies, and performance improvements.

Contribution

The paper provides an updated overview of PySCF's recent developments, including new modules, infrastructure, and benchmarking results.

Findings

Expanded modules and methodologies in PySCF.

Improved computational performance benchmarks.

Ongoing growth of the open-source quantum chemistry platform.

Abstract

Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum chemical method development. This article reviews the major advances since the previous overview in 2020, covering new modules and methodology, infrastructure changes, and performance benchmarks.