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PSI4 [beta4]
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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
Molecule and Geometry Specification
Geometries from the PubChem Database
Symmetry
Non-Covalently Bonded Molecule Fragments
Job Control
Assigning Basis Sets
Memory Specification
Return Values and PSI Variables
Loops
Tables of Results
Python Wrappers
Basis Sets
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
OCC: Orbital-Optimized Coupled-Cluster and Møller–Plesset Perturbation Theories
OCC: Conventional Møller–Plesset Perturbation Theories
CC: Coupled Cluster Methods
FNOCC: Frozen natural orbitals for CCSD(T), QCISD(T), CEPA, and MP4
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
Psithon Functions: Invoking a Calculation
Notes on Options
Energy
Property
Counterpoise Correct
Optimize
Frequency
Database
Complete Basis Set
Spectroscopic Constants for Diatomics
Function Intercalls
Customization: Adding Simple Extensions
User-Defined Basis Sets
Defining a Method Alias
Creating a Database
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
basislist
input
pubchem
psiexceptions
frac
molutil
proc
dashparam
procutil
driver
optproc
gaussian_n
physconst
wrappers
qmmm
basislistother
diatomic
functional
text
util
basislistdunning
aliases
qcdb
PsiMod: Linking C++ and Python
Appendices
Bibliography
Test Suite and Sample Inputs
Basis Sets by Element
Auxiliary Basis Sets
DFT Functionals
PSIOH Intermediate Files
Keywords by Alpha
Keywords by Module
PSI Variables by Alpha
PSI Variables by Module
Indices
Index
Module Index
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PSI4 [beta4]
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