PSI4: Open-Source Quantum Chemistry

Contents:

• Introduction
  • Overview
  • Citing PSI4
  • Supported Systems
  • License
  • Capabilities
  • Technical Support
• Installation and Runtime Configuration
  • FAQ
  • Obtaining PSI4
  • Compiling and Installing from Source
  • Installing from Binary
  • Scratch Files
  • Elementary Restart
  • Saving the Wavefunction
  • ~/.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
  • Capabilities and Alternate Implementations
  • Notes on Options
  • Notes on PSI Variables
  • HF: Hartree–Fock Theory
  • DFT: Density Functional Theory
  • DFT-NL
  • DCT: Density Cumulant Theory
  • DF-MP2: Density-Fitted 2nd-Order Møller–Plesset Perturbation Theory
  • DLPNO-MP2: Domain-Based Local Pair Natural Orbital MP2
  • 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
  • MCSCF: Multi-Configurational Self-Consistent-Field
  • 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
  • TDSCF: Time-dependent Hartree–Fock and density-functional theory
• Interfaces: Enhancing PSI4 Capabilities
  • Interface to NumPy
  • Interface to adcc by M. F. Herbst and M. Scheurer
  • Interface to the BrianQC GPU module by the BrianQC team
  • Interface to CFOUR by J. Stanton & J. Gauss
  • Interface to CheMPS2 by S. Wouters
  • Interface to CPPE by M. Scheurer
  • Interface to ddx by A. Mikhalev, A. Jha, M. Nottoli and M. F. Herbst
  • Interface to DFTD3 by S. Grimme
  • Interface to DKH by A. Wolf, M. Reiher, and B. A. Hess
  • Interface to LibECPInt by R. Shaw
  • Interface to LIBEFP by I. Kaliman
  • Interface to programs through FCHK files — fchk()
  • Psi4FockCI: A General Fock-Space CI For Spin-Flip And IP/EA
  • Interface to gau2grid by D. G. A. Smith
  • 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
  • Interface to SIMINT by B. Pritchard
  • Spin-Network-Scaled MP2 (SNS-MP2) by D. E. Shaw
  • Plugin v2rdm_casscf by A. E. DePrince
  • Interface to Libxc by M. A. L. Marques
• 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
  • QCVariables (aka 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

• Introduction to Programming in PSI4
  • Welcome to New Programmers
  • Community Code of Conduct
  • Setting Up Your Development Environment
  • General layout of the core: where new C++ code should live
  • Where to Get Help
• Adding New Code to PSI4
  • Ways to Add Code: Psi4NumPy, Plugins, Full Integration
  • Creating New Plugins
  • Integrating New Features into PSI4
  • Adding Methods to Driver
  • Python Style
  • C++ Style
  • FAQ
• Programming with the Core Libraries
  • LibOptions: globals, locals, has_changed and all that
  • Linear Algebra in PSI4
• Integrals in PSI4
  • Introduction
  • The older style
  • The new syntax
  • One Electron Integrals in PSI4
• Test Suite
  • CTest and pytest, PSIthon and PsiAPI
  • Test Contents
  • Adding PSIthon Test Cases
  • Adding PsiAPI Test Cases
  • Comparison Functions
• Debugging and Profiling
  • Debugging
  • Profiling
• Updating the PSI4 Users’ and Programmers’ Manual
  • Installing Sphinx
  • Documentation Structure
  • reStructuredText
  • Math in the Codebase
  • The Map of the Sphinx
• Code style conventions
  • How to impose code style through your editor
  • How to impose code style through Git hooks
  • How to run code-style tools clang-format and yapf manually
  • How and when to not apply code styling to your contributions
• PsiPEP: Plans and Practices to Organize PSI4
  • PEP1: Proposing PsiPEP for PSI4
• Managing: Git, Conda, CMake and all that
  • Adding Add-Ons
  • Git, Versioning
  • Release Procedures
• PSI4 API: Linking C++ and Python
  • psi4.core Module
  • psi4.driver Package
  • psi4.driver.p4util Package
• External API Objects
  • Molecule
  • IPIBroker
  • auto_fragments()
  • process_input()
  • ip_fitting()
  • frac_traverse()
  • frac_nuke()
  • set_output_file()
  • BaseComputer
  • TaskComputers
  • SubTaskComputers
  • expand_cbs_methods()
  • task_planner()

• Indices

• Index

• Module Index

• Search Page