MaterialsAtlas Software and Tool

PySCF

pythonquantum-chemistryperiodic-dftembeddingcomputational-materials-softwaresoftware-tools

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Python framework for quantum chemistry, periodic DFT/HF, embedding, correlated methods, and method development.

Citation: PySCF. Computational materials software/tool. https://pyscf.org/

Acknowledgement: Curated by MaterialsAtlas Open Resources from official project pages, documentation, and common computational materials workflows.

TypeSoftware and Tool

DomainQuantum chemistry / Python

LicenseApache-2.0

Contributorspyscf.org