
- Introduction
- Installation and Runtime Configuration
- A Psi4 Tutorial
- Psithon: Structuring an Input File
- Theoretical Methods: SCF to FCI
- Notes on Options
- HF: Hartree–Fock Theory
- DFT: Density Functional Theory
- DCFT: Density Cumulant Functional Theory
- DF-MP2: Density-Fitted Second-Order Møller-Plesset Perturbation Theory
- CC: Coupled Cluster Methods
- FNOCC: Frozen natural orbitals for CCSD(T), QCISD(T), CEPA, and MP4
- OCC: Orbital-Optimized Coupled-Cluster and Møller–Plesset Perturbation Theories
- DF-OCC: Density-Fitted Orbital-Optimized Coupled-Cluster and Møller–Plesset Perturbation Theories
- PSIMRCC Implementation of Mk-MRCC Theory
- CI: Configuration Interaction
- SAPT: Symmetry-Adapted Perturbation Theory
- ADC: Ab Initio Polarization Propagator
- Geometry Optimization
- Evaluation of One-Electron Properties
- Interfaces: Enhancing Psi4 Capabilities
- Psithon Functions: Invoking a Calculation
- Customization: Adding Simple Extensions
Programmers’ Manual¶
- Contributions: Intro to Programming in Psi4
- Programming: Using the Core Libraries
- Python Driver
- psi4: Linking C++ and Python
- psi4
- AOShellCombinationsIterator
- AngularMomentumInt
- BasisSet
- BasisSetParser
- BoysLocalizer
- CdSalcList
- Checkpoint
- CorrelationFactor
- CubeFile
- CubeProperties
- DFChargeFitter
- DFTensor
- DiagonalizeOrder
- Dimension
- DipoleInt
- Dispersion
- DoublePyBuffer
- EFP
- ERI
- ElectricFieldInt
- ElectrostaticInt
- Environment
- ErfComplementERI
- ErfERI
- ExternalPotential
- F12
- F12DoubleCommutator
- F12G12
- F12Squared
- FittedSlaterCorrelationFactor
- FittingMetric
- Functional
- Gaussian94BasisSetParser
- GaussianShell
- GeometryUnits
- HF
- IO
- IOManager
- IntVector
- IntegralFactory
- JK
- KineticInt
- LaplaceDenominator
- LibFragDriver
- LibParallelHelper
- Localizer
- Matrix
- MatrixFactory
- MintsHelper
- MoldenWriter
- Molecule
- MultipoleInt
- MultipoleSymmetry
- NBOWriter
- NablaInt
- OEProp
- OneBodyAOInt
- OrbitalSpace
- OverlapInt
- PMLocalizer
- PetiteList
- PointGroup
- PotentialInt
- Process
- PseudoTrial
- PseudospectralInt
- PsiReturnType
- Psi_Numpy_Interface
- QuadrupoleInt
- RHF
- SOBasisSet
- SuperFunctional
- SymmetryOperation
- ThreeCenterOverlapInt
- TracelessQuadrupoleInt
- TwoBodyAOInt
- TwoElectronInt
- Vector
- Vector3
- View
- Wavefunction
- matrix_vector
- vector_of_doubles
- Full Docs Output
- Indices