The ADF program for molecular modeling

The molecular ADF program can be applied to gas phase molecules, solvated molecules, and molecules in protein environments. It can treat all elements of the periodic table, and contains state-of-the-art relativistic methods (ZORA and spin-orbit coupling) to treat heavy nuclei. ADF is especially suited for transition metal compounds. It is efficient due to a combination of linear scaling and parallelization techniques, and contains many standard methods for studying potential energy surfaces, as well as a wide range of molecular properties.

Chemically relevant analysis methods are available (including bond energy decomposition, fragment orbitals, and charge decomposition). The QM/MM implementation enables the treatment of protein environments with many thousands of atoms. ADF includes the very latest meta-GGA and hybrid exchange-correlation functionals, as well as a full range of standard functionals (including B3LYP).

A 100-atom Pt-complex can currently be handled easily on a modern PC

The Graphical User Interface for ADF (ADF-GUI)

While ADF is capable of running solely with text input and output, our optional Graphical User Interface module makes running calculations easier, particularly for beginners. Its ADFinput module allows users to draw molecules (or import geometries from files), then to select parameters for a calculation via convenient pull-down menus. The remaining modules of the GUI facilitate launching calculations and visualizing their results. Step-by-step tutorials ensure that anyone can see results of basic ADF calculations within an hour after installation.
The ADF-GUI currently contains the following modules (click on an image to get a bigger picture):

ADFinput
Draw or import your molecule, choose the desired options from menu's, and start up your ADF calculation

ADFjobs
Manage ADF calculations: run jobs locally and remotely, keep track of running jobs. Convenient launcher of other modules.

ADFview
Visualize 3d data fields for orbitals, densities, potentials, etc. Rotate pictures interactively, add cut planes, combine fields, export pictures in standard file formats.

ADFmovie
Shows normal mode vibrations or a movie of steps in a geometry optimization or transition state search.

ADFspectra
Visualize IR, Raman, VCD, CD, MCD, or UV/Vis spectra, and get detailed information about selected peak, view corresponding vibration modes or molecular orbitals.

ADFlevels
Draw interaction diagram which shows which fragment orbitals contribute to the energy levels in the molecule.

ADFtail
Shows a summary of the progress of an ADF calculation.
ADFprep
Prepare (multiple) ADF jobs
ADFreport
Generate a report from the results of (multiple) jobs

ADFdos
Shows (partial) Density-of-States graphs.
ADFoutput
Enables you to quickly find the detail information of interest in the full ASCII output file.
GUIprefs
Change preferences used by the ADF-GUI.

Links

Demonstration Videos
More ADF-GUI screenshots ...
An ADFMovie example...Note: 2.7 MB
ADF: ADF user documentation
ADF-GUI: tutorials, reference manual, quick reference manual
Examples: ADF
References: ADF

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