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

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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.

Try for yourself!

X-Ray Absorption Spectroscopy, X-ray photoelectron 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.

Fedor Goumans has made a video on calculating XPS spectra with ADF.

Transition states

Check out this video on finding transition states with the Amsterdam Modeling Suite, leveraging DFTB as a quick first method (see also Ziegler-Natta tutorial).

Selected features

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, and how to calculate vibronic spectra of OLED emitters.

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!