- Introduction
- A PSI4 Tutorial
- Configuration: Preparing PSI4’s Environment
- Psithon: Structuring an Input File
- Basis Sets
- Theoretical Methods: SCF to FCI
- Notes on Options
- Hartree–Fock Theory
- Density Functional Theory
- Density-Fitted Second-Order Møller-Plesset Perturbation Theory
- Ab Initio Polarization Propagator
- Symmetry-Adapted Perturbation Theory
- Coupled Cluster Methods
- PSIMRCC Implementation of Mk-MRCC Theory
- Interface to MRCC by M. Kállay
- Configuration Interaction
- Geometry Optimization
- Psithon Functions: Invoking a Calculation
- Interfaces: Enhancing PSI4 Capabilities
- Customization: Adding Simple Extensions
- Contributions: Intro to Programming in PSI4
- Programming: Using the Core Libraries
- Emerging Theoretical Methods: Plugins DFADC to RQCHF
- Python Driver
- PsiMod: Linking C++ and Python
- Appendices
- Indices