PySCF - Quantum Chemistry Framework

Python library for ab initio electronic structure calculations and quantum chemistry.

When to Use

• Running Hartree-Fock (HF) and Density Functional Theory (DFT) calculations
• Calculating molecular energies and gradients
• Optimizing molecular geometries
• Computing post-HF methods (MP2, CCSD, CI, coupled-cluster)
• Analyzing molecular orbitals and electron density
• Calculating excited states (TD-DFT, CI, EOM-CCSD)
• Computing molecular properties (dipole, charges, NMR, IR)
• Performing periodic calculations (solids, surfaces)
• Benchmarking quantum chemistry methods
• Integrating quantum calculations with ML/AI workflows

Reference Documentation