The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project

Key Points

• To review the major algorithmic, methodological, and infrastructural advances in the open-source PySCF quantum chemistry platform since 2020.
• Evaluated the development of newly introduced modules and electronic-structure methodologies within the PySCF codebase.
• Analyzed underlying software infrastructure changes and reviewed computational performance benchmarks across quantum chemical calculations.
• Integrated broad new capabilities for electronic-structure theory and modern quantum chemical method development.
• Improved computational efficiency and framework scalability through modernized core infrastructure and software architecture.