User Guide

A variety of electronic structure methods are implemented in the PySCF package. Many of them can also be used for solid-state calculations with periodic boundary conditions. This User Guide introduces the basic theories of these methods and demonstrates their main functionalities.

• Molecular structure
• Self-consistent field (SCF) methods
• Density functional theory (DFT)
• Second-order Møller–Plesset perturbation theory (MP2)
• GW approximation
• Configuration interaction (CISD and FCI)
• Coupled-cluster theory
• Algebraic diagrammatic construction (ADC)
• Auxiliary second-order Green’s function perturbation theory (AGF2)
• Multi-configuration self-consistent field (MCSCF)
• Multi-reference perturbation theory (MRPT)
• Time-dependent Hartree-Fock and density functional theory
• Solvation models
• QM/MM methods
• Molecular Dynamics
• Density fitting (DF)
• Periodic boundary conditions
• Electron-phonon coupling
• Localized orbitals
• Seminumerical exchange (SGX)
• Geometry optimization
• References