Amsterdam Density Functional

Amsterdam Density Functional (ADF) is a program for first-principles electronic structure calculations that makes use of density functional theory.^[1] ADF was first developed in the early seventies by the group of E. J. Baerends, working in the theoretical chemistry department of the Vrije Universiteit in Amsterdam, and by the Ziegler group in Calgary. Nowadays many other academic developers are contributing to the software. Scientific Computing & Modelling (SCM), a spin-off company from the Baerends group and also located in Amsterdam, coordinates the development and distribution of ADF.

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Together with the rise in popularity of density functional theory over the last decade, ADF has become a popular computational chemistry software package used in a wide variety of research areas.

ADF and its periodic structure counterpart ADF-BAND both use Slater-type basis functions. Basis sets and relativistic methods (ZORA and spin-orbit coupling) are available for all elements up to no. 118. This makes ADF and ADF-BAND very suitable for studying systems containing heavy elements and complicated transition metal compounds. ADF can calculate a wide variety of molecular properties (optical spectra, NMR, chiral properties, ESR...) and can deal with solvent effects (using the COSMO method) and protein environments (using QM/MM).

A graphical user interface (ADF-GUI) makes it easy to set up ADF jobs and visualize results. ADF is supported for Windows, Mac OS X, Linux, and UNIX platforms and runs efficiently in parallel on Linux clusters.