pyscf-quantum-chem

What problem does it solve?

This Skill helps you calculate accurate quantum chemistry energies, properties, and electronic structure for molecules when you need ab initio or density functional results instead of hand-waving approximations.

Core Features & Use Cases

• Single-point HF/DFT and post-HF methods: Run HF, DFT (e.g., B3LYP, PBE0, wB97X-D), MP2, and CCSD(T) to obtain total energies and correlated corrections.
• Electronic structure analysis: Extract HOMO/LUMO energies and gaps plus Mulliken/Lowdin population (e.g., charges) and dipole moments.
• Workflow support for geometry & benchmarking: Optimize geometries using PySCF forces with ASE integration, and benchmark small molecules using CCSD(T) trends.
• Visualization outputs: Generate cube-like orbital information and frontier MO insights for interpretation of chemical behavior.

Real-world use case: optimize a small organic molecule geometry with DFT, then compute frontier orbital gaps and repeat with MP2/CCSD(T) (where feasible) to benchmark energetics.

Quick Start

Use the pyscf-quantum-chem skill to run a B3LYP/6-31G* geometry optimization followed by HOMO/LUMO and Mulliken/Lowdin charge analysis for your provided molecule coordinates.