ADF: powerful DFT code for modeling molecules

ADF is an accurate, parallelized, powerful computational chemistry program to understand and predict chemical structure and reactivity with density functional theory (DFT). Heavy elements and transition metals are accurately modeled with ADF's reliable relativistic ZORA approach and all-electron basis sets for the whole periodic table (H-Uuo). A vast range of spectroscopic properties and comprehensive analysis tools yield invaluable insight in chemical structure and reactivity. DFT calculations are easily prepared and analyzed with our GUI.

Key benefits and features of ADF:

NMR of Ni β-agostic complex with Spin-Orbit Coupling

The 1H upfield shift of a Ni β-agostic complex requires spin-orbit coupling NMR calculations. See Highlight.

All-electric molecular motor calculated with ADF

Electronic properties of systems, such as this all-electric molecular motor can be calculated with Green's function in ADF. See Highlight.

More about ADF

Recent research highlights with ADF
ADF documentation: manual, tutorials, examples

Free 30-day ADF trial

Convince yourself how our powerful DFT software will help your research: request a free trial. Evaluate our fully functional, complete ADF modeling suite package for 30 days on any machine at your organization, with access to full technical support.
If you have any other questions about ADF or our computational chemistry suite in general, please e-mail us.

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