pyscf/pyscf

Health v2 · maintenance only

Adoption not part of the score

1658 stars · 733 forks observed · 2026-08-28

What it is AI-extracted, prompt v1, taxonomy v1, 2026-08-30, confidence not recorded

PySCF is a Python-based framework for quantum chemistry simulations, providing electronic structure methods such as Hartree-Fock, density functional theory, and post-Hartree-Fock methods. It is designed to be easily extensible, allowing researchers to develop and customize quantum chemistry algorithms in Python.

Use cases

• run density functional theory calculations on molecules
• compute molecular energies and gradients with Hartree-Fock
• perform post-Hartree-Fock methods like MP2, CCSD, and FCI
• simulate electronic structure of periodic systems
• prototype new quantum chemistry algorithms in Python
• calculate molecular properties for computational chemistry research

When to choose

• you need a programmable quantum chemistry package in Python
• you want to develop or extend electronic structure methods
• you need DFT, coupled cluster, or FCI calculations with an open-source license
• you want to integrate quantum chemistry into Python scientific workflows

When to avoid

• you need a turnkey GUI for molecular modeling
• you require commercial-support-level validated workflows for production chemistry
• you need semiempirical or force-field-only methods without extensions

Facets

library · maturity stable

simulation math sdk chemistry simulation gpu-computing python cross-platform quantum-chemistry computational-chemistry dft hartree-fock electronic-structure scientific-computing algorithms linux macos

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