pyscf-quantum-chem - PySCF Quantum Chemistry Calculations
Run HF/DFT, MP2, and CCSD(T) calculations, optimize geometries, select basis sets, and analyze molecular orbitals with PySCF.
Tags
Updated: 2026-10-08Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Run Hartree-Fock calculations
- Run DFT calculations
- Optimize molecular geometries
- Run MP2 and CCSD(T)
- Analyze molecular orbitals
- Compute atomic populations
- Generate orbital cube files
- Study open-shell systems
Inputs
- Molecular atom specification
- Molecular charge and spin
- Basis set selection
- Calculation method
- SCF convergence settings
- Geometry optimization settings
Outputs
- Single-point energies
- Optimized molecular geometries
- Orbital energies and gaps
- Atomic population charges
- Dipole moments
- Orbital visualization cube files
- Calculation convergence status
Requirements
- Python 3.11 environment
- PySCF 2.3 or later
- NumPy 1.23 or later
- SciPy 1.9 or later
- Matplotlib 3.6 or later
- ASE 3.22 or later