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The Journal of Chemical Physics· 2026Q1

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

Qiming Sun, Matthew R. Hermes, Xiaojie Wu, Huanchen Zhai et al.

Short summary

The open-source Python Simulations of Chemistry Framework (PySCF) has become a leading platform for quantum chemistry, with major advances in modules, methodology, infrastructure, and performance since 2020.

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Field: Materials Chemistry

Materials ChemistryMaterials Science