Free trial
Toggle navigation
Applications
Products
Support
About us
Search
Keywords
Index
Search
General
Introduction
What’s new in ADF 2023.1
What’s new in ADF 2022.1
What’s new in ADF 2021.1
What’s new in ADF 2020.1
ADF is an AMS Engine
AMSification of ADF
Input, execution and output
Feature List
Technical remarks, Terminology
Input, execution, and output
Coordinates, Basis sets, Fragments
Model Hamiltonians
Structure and Reactivity
Gradients, Hessian, Thermodynamics
Spectroscopic properties
Transport properties
Analysis
Accuracy and Efficiency
Restarts
Recommendations and Troubleshooting
Appendices
Examples
Required Citations
Keywords
FAQ
ADF
Documentation
/
ADF
/
General
General
¶
Introduction
ADF is an AMS Engine
Functionality
Applicability
Model Hamiltonian
Analysis
Technical
Fragments
Slater-type basis sets
What’s new in ADF 2023.1
New features
Bug fixes
What’s new in ADF 2022.1
New features
What’s new in ADF 2021.1
New features
New Defaults
What’s new in ADF 2020.1
New features
New Defaults
ADF is an AMS Engine
AMSification of ADF
Restructuring of the input
Restructuring of input keys
Example shell script changes
Automatic tool for conversion of ADF2019 shell scripts
Input, execution and output
ADF specific files
Feature List
Model Hamiltonians
Structure and Reactivity
Spectroscopic properties
Charge transport properties
Analysis
Accuracy and Efficiency
Technical remarks, Terminology
Density functional theory
The Kohn-Sham MO model
Basis functions and orbitals
Coulomb potential evaluation, density fitting
Three-step build-up of the bonding
Transition State procedure