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PYSCF
Python module for quantum chemistry calculations
Apache-2.0
ABOUT
Electronic-structure codes are often Fortran binaries with little Python glue. PySCF exposes Hartree-Fock, DFT, and post-HF methods as Python objects on NumPy so chemistry and materials teams script calculations, couple to ML models, and extend methods without a closed package.
INSTALL
pip install pyscfINTEGRATION GUIDE
1. Run DFT or Hartree-Fock calculations from a Python notebook
2. Couple electronic-structure features into a materials ML pipeline
3. Prototype a post-HF method on top of PySCF integrals
4. Script geometry scans without a Fortran-only chemistry code
TAGS
pyscfquantum-chemistrydfthartree-fockpythonnumpyscientific-computing