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Software review demonstrates major methodological and infrastructural advances in PySCF, highlighting the growth of open-source quantum chemistry.
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.
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Sun et al. (2026) studied this question.
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