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.
Getting started
Building molecules and crystals
Electronic structure methods
- 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-configuration pair-density functional theory (MC-PDFT)
- Multi-reference perturbation theory (MRPT)
- Time-dependent Hartree-Fock and density functional theory
Other functionalities
Extensions