PSI4: Open-Source Quantum Chemistry

• Introduction
  • Overview
  • Citing PSI4
  • Supported Architectures
  • License
  • Capabilities
  • Technical Support
• Installation and Runtime Configuration
  • FAQ
  • Obtaining PSI4
  • Compiling and Installing from Source
  • Installing from Binary
  • Scratch Files and Elementary Restart
  • ~/.psi4rc File
  • Threading
  • PBS job file
  • Command Line Options
  • Environment Variables
• A PSI4 Tutorial
  • Psithon Tutorial: Using PSI4 as an Executable
  • PsiAPI Tutorial: Using Psi4 as a Python Module
• Psithon: Structuring an Input File
  • Physical Constants
  • Memory Specification
  • Molecule and Geometry Specification
  • Job Control Keywords
  • Basis Sets
  • PSI Variables
  • Return Values
  • Loops
  • Tables of Results
  • Python Wrappers
• Theoretical Methods: SCF to FCI
  • Notes on Options
  • Alternate Implementations
  • HF: Hartree–Fock Theory
  • DFT: Density Functional Theory
  • DCFT: Density Cumulant Functional Theory
  • DF-MP2: Density-Fitted 2nd-Order Møller–Plesset Perturbation Theory
  • CC: Coupled Cluster Theory
  • FNOCC: Frozen natural orbitals for CCSD(T), QCISD(T), CEPA, and MP4
  • OCC: Orbital-Optimized Coupled-Cluster and Møller–Plesset Perturbation Theories
  • PSIMRCC Implementation of Mk-MRCC Theory
  • CI: Configuration Interaction
  • SAPT: Symmetry-Adapted Perturbation Theory
  • F/I-SAPT: Functional Group and/or Intramolecular SAPT
  • ADC: Ab Initio Polarization Propagator
  • Scalar relativistic Hamiltonians
  • Geometry Optimization
  • Evaluation of One-Electron Properties — oeprop()
  • Vibrational and Thermochemical Analysis
• Interfaces: Enhancing PSI4 Capabilities
  • Interface to NumPy
  • Interface to CFOUR by J. Stanton & J. Gauss
  • Interface to CheMPS2 by S. Wouters
  • Interface to DFTD3 by S. Grimme
  • Interface to DKH by A. Wolf, M. Reiher, and B. A. Hess
  • Interface to LIBEFP by I. Kaliman
  • Interface to ERD by N. Flocke and V. Lotrich
  • Interface to programs through FCHK files — fchk()
  • Interface to gCP by S. Grimme
  • Interface to GDMA Distributed Multipole Analysis by A. J. Stone — gdma()
  • Interface to Libint by E. Valeev
  • Interface to Molden — molden()
  • Interface to MRCC by M. Kállay
  • Interface to PCMSolver by R. Di Remigio
  • Plugin v2rdm_casscf by A. E. DePrince
  • Interface to SIMINT by B. Pritchard
• Psithon Functions: Invoking a Calculation
  • Notes on Options
  • Single-Point Energy — energy()
  • Property
  • Basis Set Superposition Corrections
  • Geometry Optimization — optimize() and gradient()
  • Harmonic Vibrational Analysis and Visualization of Normal Modes — frequency() and hessian()
  • Database — database()
  • Complete Basis Set
  • Spectroscopic Constants for Diatomics
  • Function Intercalls
  • Embarrassing Parallelism
  • Generation of Cube Files — cubeprop()
  • Orbital Visualization with VMD
• Customization: Adding Simple Extensions
  • Defining a Method Alias
  • Creating a Database

• Appendices
  • Keywords
    • Keywords by Alpha
    • Keywords by Module
  • Basis Sets
    • Basis Sets by Family
    • Basis Sets by Element
    • Auxiliary Basis Sets
  • PSI Variables
    • PSI Variables by Alpha
    • PSI Variables by Module
  • Miscellaneous
    • Test Suite and Sample Inputs
    • DFT Functionals
    • PSIOH Intermediate Files
    • Physical Constants
    • Bibliography

Programmers’ Manual

• Contributions: Intro to Programming in PSI4
  • Plugins: Adding New Functionality to PSI4
  • Documentation
  • PsiPEP: Plans and Practices to Organize PSI4
• Programming: Using the Core Libraries
  • LibOptions: globals, locals, has_changed and all that
  • Adding Methods to Driver
• Managing: Git, Conda, CMake and all that
  • FAQ
  • Adding Add-Ons
  • Git, Versioning
• PSI4 API: Linking C++ and Python
  • psi4.core Module
  • psi4.driver Package

• Indices

• Index
• Module Index
• Search Page