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

Try for yourself
or See Application Areas


Powerful molecular DFT to understand chemistry

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

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 Slater Type orbital (STO) all-electron basis sets. With these features, 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 support from experts with decades of experience. The best way to convince yourself is to try out the fully functional Amsterdam Modeling Suite.

X-Ray Absorption Spectroscopy

SCM’s expert Erik van Lenthe demonstrates how to calculate X-ray absorption spectra (XANES / NEXAFS) with core excitations in ADF. The demo features spin-orbit coupling, TDDFT and the fast transition potential method.

Plasmons Au & Ag nanoparticles

Selected features

  • modern xc functionals, including latest dispersion corrections, double hybrids, and range-separated hybrids
  • self-consistent spin-orbit coupling TDDFT
  • charge transfer integrals, NEGF
  • many bonding analysis tools (EDA, ETS-NOCV, QTAIM, NCI)
  • Fast G0W0 and RPA single point calculations
  • QM/MM and QM/QM’ calculations of arbitrary periodicity
  • Slater-type orbitals: correct nuclear cusp (NMR, EPR)
  • environments and solvation: DIM/QM, FDE, COSMO, SM12

See our feature list for more, check out application areas or recent ADF highlights. Unsure if ADF is for you? Just try for yourself, or discuss your research question!

Advanced tutorials and examples

Try out our regular tutorials to get a feel for what ADF and its GUI can do. The examples also contain a wealth of inputs for different types of calculations.

We also have advanced tutorials which for instance demonstrate how to get detailed insight in NMR chemical shifts with NBO, how to optimize TADF molecules with spin-orbit coupling TDDFT.

Amsterdam Modeling Suite

Why not explore the whole Amsterdam Modeling Suite yourself?
Besides our powerful molecular DFT code, you can also evaluate the periodic DFT code BAND and the plane-wave code Quantum ESPRESSO, the fast & approximate DFTB and MOPAC modules, reactive molecular dynamics with ReaxFF, and fluid thermodynamics with COSMO-RS.

The whole AMS suite installs easily from a single binary on Windows, Mac, or Linux. Including the excellent integrated graphical user interface, a powerful potential energy surface exploration module (AMS Driver), and python scripting tools for workflow automation and high throughput screening.

Try for yourself!