- Introduction
- Installation and Runtime Configuration
- A Psi4 Tutorial
- Psithon: Structuring an Input File
- 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 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
- PSIMRCC Implementation of Mk-MRCC Theory
- CI: Configuration Interaction
- SAPT: Symmetry-Adapted Perturbation Theory
- ADC: Ab Initio Polarization Propagator
- Scalar relativistic Hamiltonians
- Geometry Optimization
oeprop()
Evaluation of One-Electron Properties- Vibrational and Thermochemical Analysis
- Interfaces: Enhancing Psi4 Capabilities
- Interface to CFOUR by J. Stanton and 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 programs through FCHK files,
fchk()
- Interface to GDMA Distributed Multipole Analysis by A. J. Stone,
gdma()
- Interface to LIBEFP by I. Kaliman
- Interface to PCMSolver
- Interface to Molden,
molden()
- Interface to MRCC by M. Kállay
- Psithon Functions: Invoking a Calculation
- Notes on Options
- Single-Point Energy,
energy()
- Property
- Counterpoise Correct
- Geometry Optimization,
optimize()
andgradient()
- Harmonic Vibrational Analysis,
frequency()
andhessian()
- Database,
database()
- Complete Basis Set
- Spectroscopic Constants for Diatomics
- Function Intercalls
- Embarrassing Parallelism
cubeprop()
Generation of cube files- Orbital Visualization with VMD
- 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
- CIVector
- CIWavefunction
- CUHF
- CdSalcList
- CorrelationFactor
- CubeProperties
- DFChargeFitter
- DFTensor
- Deriv
- DiagonalizeOrder
- Dimension
- DipoleInt
- Dispersion
- DoublePyBuffer
- EFP
- ERI
- ElectricFieldInt
- ElectrostaticInt
- Environment
- ErfComplementERI
- ErfERI
- ExternalPotential
- F12
- F12DoubleCommutator
- F12G12
- F12Squared
- FCHKWriter
- FittedSlaterCorrelationFactor
- FittingMetric
- Functional
- Gaussian94BasisSetParser
- GaussianShell
- GeometryUnits
- HF
- IO
- IOManager
- IntVector
- IntegralFactory
- JK
- KineticInt
- LaplaceDenominator
- 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
- ROHF
- SOBasisSet
- SuperFunctional
- SymmetryOperation
- ThreeCenterOverlapInt
- TracelessQuadrupoleInt
- TwoBodyAOInt
- TwoElectronInt
- Vector
- Vector3
- View
- Wavefunction
- matrix_vector
- vector_of_doubles
- Full Docs Output
- Indices