Why ADF?

ADF: the universal density functional package for chemists

The Amsterdam Density Functional (ADF) package is software for first-principles electronic structure calculations. ADF is used by academic and industrial researchers in such diverse fields as pharmacochemistry and materials science. It is particularly popular in the research areas of homogeneous and heterogeneous catalysis, inorganic chemistry, heavy element chemistry, various types of spectroscopy, and biochemistry.

Why density functional theory?
The ADF package - feature list - new in ADF2007.01

Spectroscopic properties and environments for any type of molecule

ADF's popularity for calculating magnetic and electric spectroscopic properties can be explained by the wide range of spectroscopic properties available. ADF can be applied even to transition metal and heavy element compounds. Special xc functionals have been implemented for improved UV/Vis and NMR spectra, and parallel implementations are available for virtually all properties. ADF can deal with molecules in the gas phase, on a surface, in a solvent, and in a protein environment, as well as periodic systems.

Excels in transition and heavy metal compounds

ADF often provides converged results for complex, open-shell, transition metal compounds where other DFT codes fail. The relativistic methods and basis sets in ADF enable treatment of molecules with heavy elements. ADF can use all-electron basis sets throughout the periodic table and has no need for pseudopotentials or ECPs, putting ADF at an advantage for describing core properties.

Accurate, robust, and fast

ADF has an accurate and tunable integration scheme and a stable SCF convergence algorithms. Modern exchange-correlation functionals can be used. Basis sets are available up to all electron quadruple-zeta for the whole periodic system (Z = 1 to 118). ADF is also fast due to linear scaling techniques and shows good parallel scaling even on commodity Linux clusters.

Expert staff and active community

The SCM technical staff all have Ph.D. degrees in Theoretical Chemistry. They have many decades of combined experience in ADF development and applications and takes care of technical and scientific user support. The ADF user community also discusses technical and scientific questions on the forums on the SCM web site. Active collaborations with a large number of academic development groups ensures a rapid growth of ADF functionality.

Uses Slater functions, beats Gaussians!

Slater basis functions resemble the true atomic orbitals more closely than Gaussian basis functions. Slaters can display the correct nuclear cusp and asymptotic decay. This leads to a more accurate and more intuitive description of the molecular orbitals at the same size of basis set.