Theoretical Methods: SCF to FCI

Several electronic structure methods are available in the PSI4 package, from Hartree–Fock molecular orbital theory to coupled-cluster theory to full configuration interaction. This section introduces the methods available and some of their most common input parameters. A complete list of standard keywords is provided in Appendix Keywords by Module.

• Notes on Options
• HF: Hartree–Fock Theory
  • Introduction
  • Theory
  • Minimal Input
  • Spin/Symmetry Treatment
  • Broken Symmetry
  • Orthogonalization
  • Initial Guess/Convergence Stabilization
  • ERI Algorithms
  • Convergence and Algorithm Defaults
  • Recommendations
• DFT: Density Functional Theory
  • Theory
  • Minimal Input
  • Spin/Symmetry Treatment
  • Functional Selection
  • Grid Selection
  • ERI Algorithms
  • IP Fitting
  • Fractional Particle Curves
  • Dispersion Corrections
  • Recommendations
• DF-MP2: Density-Fitted Second-Order Møller-Plesset Perturbation Theory
  • Introduction
  • Theory
  • Recommendations
  • Conventional MP2
• OMPn: Orbital-Optimized Møller–Plesset Perturbation Theory
  • Introduction
  • Theory
  • Methods
  • Basic Keywords
  • Advanced Keywords
• ADC: Ab Initio Polarization Propagator
  • Partial Renormalization Scheme
  • Using the ADC(2) code
  • Implementation
• SAPT: Symmetry-Adapted Perturbation Theory
  • A First Example
  • SAPT0
  • Higher-Order SAPT
  • MP2 Natural Orbitals
  • Charge-Transfer in SAPT
  • Interpreting SAPT Results
• CEPA: Coupled-Pair Methods
  • Basic Coupled Pair Keywords
  • Advanced Coupled Pair Keywords
• CC: Coupled Cluster Methods
  • Basic Keywords
  • Larger Calculations
  • Excited State Coupled Cluster Calculations
  • Linear Response (CCLR) Calculations
• PSIMRCC Implementation of Mk-MRCC Theory
  • A Simple Example
  • Orbital ordering and selection of the model space
• Interface to MRCC by M. Kállay
  • Installation
  • Running MRCC
• CI: Configuration Interaction
  • Basic DETCI Keywords
  • Arbitrary Order Perturbation Theory
  • Arbitrary Order Coupled-Cluster Theory
• Geometry Optimization
  • Basic Keywords
  • Optimizing Minima
  • Hessian
  • Transition States, Reaction Paths, and Constrained Optimizations
  • Convergence Criteria
  • Output
• Evaluation of One-Electron Properties
  • Basic Keywords