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Introduction
Overview
Citing PSI4
Supported Architectures
Capabilities
Technical Support
Installation and Runtime Configuration
Obtaining PSI4
Compiling and Installing
Scratch Files and the
~/.psi4rc
File
Threading
Command Line Options
Environment Variables
A PSI4 Tutorial
Basic Input File Structure
Running a Basic Hartree–Fock Calculation
Geometry Optimization and Vibrational Frequency Analysis
Analysis of Intermolecular Interactions
Potential Surface Scans and Counterpoise Correction Made Easy with Psithon
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
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
OCC: Conventional Møller–Plesset Perturbation Theories
DF-OCC: Density-Fitted Orbital-Optimized Coupled-Cluster and Møller–Plesset Perturbation Theories
DF-OCC: Conventional 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
Interface to MRCC by M. Kállay
Interface to DFTD3 by S. Grimme
Interface to Molden
Interface to CFOUR by J. Stanton and J. Gauss
Psithon Functions: Invoking a Calculation
Notes on Options
Energy
Property
Counterpoise Correct
Optimize
Frequency
Database
Complete Basis Set
Spectroscopic Constants for Diatomics
Function Intercalls
Embarrassing Parallelism
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
Bibliography
Programmers’ Manual
¶
Contributions: Intro to Programming in PSI4
Plugins: Adding New Functionality to PSI4
Best Practices for Python Functions
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
Python Driver
inputparser
aliases
wrappers_cfour
pubchem
proc
molutil
wrappers
p4regex
pcmgetkw
interactive
frac
functional
interface_dftd3
pcmpreprocess
diatomic
interface_cfour
dashparam
qmmm
computation_cache
driver
gaussian_n
p4xcpt
qcdb
p4util
grendel
p4const
psi4: Linking C++ and Python
psi4
AOShellCombinationsIterator
AngularMomentumInt
Arguments
BasisSet
BasisSetParser
BoysLocalizer
CdSalcList
Checkpoint
CorrelationFactor
CubeFile
DFChargeFitter
DiagonalizeOrder
Dimension
DipoleInt
Dispersion
DoublePyBuffer
ERI
ElectricFieldInt
ElectrostaticInt
Environment
ErfComplementERI
ErfERI
ExternalPotential
F12
F12DoubleCommutator
F12G12
F12Squared
FittedSlaterCorrelationFactor
FittingMetric
Functional
Gaussian94BasisSetParser
GaussianShell
GeometryUnits
HF
IO
IOManager
IntVector
IntegralFactory
JK
KineticInt
Localizer
Matrix
MatrixFactory
MintsHelper
MoldenWriter
Molecule
MultipoleInt
MultipoleSymmetry
NBOWriter
NablaInt
OEProp
OneBodyAOInt
OrbitalSpace
OverlapInt
PMLocalizer
PetiteList
PointGroup
PotentialInt
Process
PseudoTrial
PseudospectralInt
PsiReturnType
QuadrupoleInt
RHF
SOBasisSet
SuperFunctional
SymmetryOperation
ThreeCenterOverlapInt
TracelessQuadrupoleInt
TwoBodyAOInt
TwoElectronInt
Vector
Vector3
View
Wavefunction
matrix_vector
vector_of_doubles
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