• Introduction
  • Overview
  • Citing PSI4
  • Supported Architectures
  • Capabilities
  • Technical Support
• Installation and Runtime Configuration
  • Obtaining PSI4
  • Compiling and Installing
  • Scratch Files and the ~/.psi4rc File
  • Threading
  • Command Line Options
  • Environment Variables
• A PSI4 Tutorial
  • Basic Input File Structure
  • Running a Basic Hartree–Fock Calculation
  • Geometry Optimization and Vibrational Frequency Analysis
  • Analysis of Intermolecular Interactions
  • Potential Surface Scans and Counterpoise Correction Made Easy with Psithon
• Psithon: Structuring an Input File
  • Physical Constants
  • Molecule Specification
  • Geometries from the PubChem Database
  • Symmetry
  • Non-Covalently Bonded Molecule Fragments
  • Job Control
  • Assigning Basis Sets
  • Memory Specification
  • Return Values and PSI Variables
  • Loops
  • Tables of Results
  • Python Wrappers
• Basis Sets
• Theoretical Methods: SCF to FCI
  • Notes on Options
  • HF: Hartree–Fock Theory
  • DFT: Density Functional Theory
  • DF-MP2: Density-Fitted Second-Order Møller-Plesset Perturbation Theory
  • OMPn: Orbital-Optimized Møller–Plesset Perturbation Theory
  • ADC: Ab Initio Polarization Propagator
  • SAPT: Symmetry-Adapted Perturbation Theory
  • CEPA: Coupled-Pair Methods
  • CC: Coupled Cluster Methods
  • PSIMRCC Implementation of Mk-MRCC Theory
  • Interface to MRCC by M. Kállay
  • CI: Configuration Interaction
  • Geometry Optimization
  • Evaluation of One-Electron Properties
• Psithon Functions: Invoking a Calculation
  • Notes on Options
  • Energy
  • Property
  • Counterpoise Correct
  • Optimize
  • Frequency
  • Database
  • Complete Basis Set
  • Spectroscopic Constants for Diatomics
  • Function Intercalls
• Interfaces: Enhancing PSI4 Capabilities
• Customization: Adding Simple Extensions
  • User-Defined Basis Sets
  • Defining a Method Alias
  • Creating a Database
• Contributions: Intro to Programming in PSI4
  • Plugins: Adding New Functionality to PSI4
  • Best Practices for Python Functions
  • Documentation
  • PsiPEP: Plans and Practices to Organize PSI4
• Programming: Using the Core Libraries
  • LibOptions: globals, locals, has_changed and all that
• Python Driver
  • basislist
  • input
  • pubchem
  • psiexceptions
  • frac
  • molutil
  • proc
  • dashparam
  • procutil
  • driver
  • optproc
  • physconst
  • wrappers
  • qmmm
  • basislistother
  • diatomic
  • functional
  • text
  • util
  • basislistdunning
  • aliases
  • qcdb
• PsiMod: Linking C++ and Python
• Appendices
  • Bibliography
  • Test Suite and Sample Inputs
  • Basis Sets by Element
  • Auxiliary Basis Sets
  • DFT Functionals
  • PSIOH Intermediate Files
  • Keywords by Alpha
  • Keywords by Module
  • PSI Variables by Alpha
  • PSI Variables by Module

• Indices

• Index
• Module Index
• Search Page