- Introduction
- Installation and Runtime Configuration
- A PSI4 Tutorial
- Psithon: Structuring an Input File
- Basis Sets
- Theoretical Methods: SCF to FCI
- Notes on Options
- HF: Hartree–Fock Theory
- DFT: Density Functional Theory
- DCFT: Density Cumulant Functional Theory
- DF-MP2: Density-Fitted Second-Order Møller-Plesset Perturbation Theory
- OCC: Orbital-Optimized Coupled-Cluster and Møller–Plesset Perturbation Theories
- OCC: Conventional Møller–Plesset Perturbation Theories
- CC: Coupled Cluster Methods
- FNOCC: Frozen natural orbitals for CCSD(T), QCISD(T), CEPA, and MP4
- PSIMRCC Implementation of Mk-MRCC Theory
- CI: Configuration Interaction
- SAPT: Symmetry-Adapted Perturbation Theory
- ADC: Ab Initio Polarization Propagator
- Geometry Optimization
- Evaluation of One-Electron Properties
- Interfaces: Enhancing PSI4 Capabilities
- Psithon Functions: Invoking a Calculation
- Customization: Adding Simple Extensions
- Contributions: Intro to Programming in PSI4
- Programming: Using the Core Libraries
- Python Driver
- psi4: Linking C++ and Python
- Appendices
- Indices