pyscf has 336K monthly downloads and 2K GitHub stars. Version 2.13.1 supports Python 3.7+, first published in 2017.
It is actively maintained under a permissive license, last released in Jun 2026.
It is built on top of h5py, numpy and scipy. It is used by 86 tracked packages, including ffsim, pyscf-dispersion and qiskit-addon-sqd.
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Dependencies
- h5py >=2.7
- numpy !=1.16,!=1.17,>=1.13
- scipy >=1.6.0
- setuptools
19 optional dependencies
- basis-set-exchange[bse]
- coupled-cluster-py[ccpy]
- cppe[cppe]
- geometric[geomopt]
- pyberny[geomopt]
- pyqmc[pyqmc]
- pyscf[all]
- pyscf-cornell-shci[cornell-shci]
- pyscf-dispersion[dispersion]
- pyscf-doci[doci]
- pyscf-fciqmc[fciqmcscf]
- pyscf-forge[forge]
- pyscf-icmpspt[icmpspt]
- pyscf-nao[nao]
- pyscf-properties[properties]
- pyscf-qsdopt[geomopt]
- pyscf-semiempirical[semiempirical]
- pyscf-shciscf[shciscf]
- pyscf-tblis[tblis]
Used By
- ffsim
- pyscf-dispersion
- qiskit-addon-sqd
- gpu4pyscf-cuda12x
- qufold
- green-mbtools
- kanad-compute
- pyqmc
- bioql
- gpu4pyscf-cuda11x
- qcsc-prefect-dice
- gpu4pyscf-cuda13x
- mokda-xponge
- qiskit-nature-pyscf
- skala
- green-igen
- cudaq-solvers-cu12
- pyscfad
- quri-parts-pyscf
- xpongecpp
- qxmt
- quantum-pipeline
- dopyqo
- quantumsymmetry
- pennylane-qchem
- off
- pyscf-ac0
- qiskit-addon-slc
- coupled-cluster-py
- dft3c
- emsuite
- aiida-pyscf
- ebcc
- pymovis
- nablachem
- deepqmc
- qmctorch
- cudaq-solvers-cu13
- mnt-bench
- esipython
- cpol-pyscf
- qpe-toolbox
- orbaplaw
- mbd-framework
- pytc-qc
- nbed
- qoro-maestro-pyscf
- tyxonq
- pyscf-sidereus
- pyqutree