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

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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.
Funding Information
  • Office of Advanced Cyberinfrastructure (OAC-2513474)
  • Office of Advanced Cyberinfrastructure (OAC-2513473)
  • Office of Advanced Cyberinfrastructure (OAC-2513475)
  • Office of Advanced Cyberinfrastructure (OAC-2513476)
  • Division of Chemistry (CHE-2044648)
  • Division of Chemistry (CHE-2435218)
  • Division of Chemistry (CHE-2312105)
  • U.S. Department of Energy, Office of Science, Basic Energy Sciences (DE-SC0026341)
  • U.S. Department of Energy, Office of Science, Basic Energy Sciences (DE-SC0023382)
  • U.S. Department of Energy, Office of Science, Basic Energy Sciences (DE-SC0022572)
  • Air Force Office of Scientific Research (FA9550-20-1-0360)

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