Understand and predict chemical properties and reactivity,
with the fast and accurate molecular DFT code ADF.

See ADF in Action
or explore the ADF Modeling Suite yourself


Powerful DFT software for modeling chemistry

Our flagship computational chemistry program Amsterdam Density Functional (ADF) is particularly strong in understanding and predicting structure, reactivity, and spectra of molecules. DFT calculations are easily prepared and analyzed with our integrated GUI.

ADF is frequently used for studying transition metal complexes and molecules with heavy atoms, since all elements in the periodic table can be modeled accurately and efficiently with the ZORA relativistic approach and all-electron basis sets. ADF offers unique capabilities to predict molecular properties of nanoparticles and organic electronics materials.

ADF is easy to use with parallel binaries, integrated GUI, and supported by experts with decades of experience. The best way to convince yourself is to try out the fully functional ADF Modeling Suite.

Selected features

  • modern xc functionals, including dispersion and range-separated hybrids
  • self-consistent spin-orbit coupling TDDFT
  • charge transfer integrals, NEGF
  • scrutinize chemical bonding interactions
  • Slater-type orbitals: correct nuclear cusp (NMR, EPR)
  • environments: DIM/QM, FDE, COSMO, SM12

See our feature list for more, or contact us if you have any questions or requests.

When to use?

Our flagship program ADF has a 40-year track record in handling the most difficult problems in all areas of chemistry and materials science, see the specific capabilities per research area.

The SCM team is always happy to discuss whether our computational chemistry software can meet your modeling needs.