ADF®: Amsterdam Density Functional software

ADF has a 30-year track record as a premium-quality quantum chemistry software package based on Density Functional Theory (DFT). It consists of

• the molecular DFT program ADF
• the periodic DFT program BAND
• the approximate DFT program DFTB
• the semi-empirical program MOPAC2009
• the COSMO-RS program for thermodynamics of liquids
• the reactive force field dynamics program ReaxFF

ADF and BAND can be applied to all elements in the periodic table, to molecules in the gas phase, in solvents, and on (metal) surfaces. ADF excels at hard problems in:

• spectroscopy
• structure and reactivity
• chemical analysis
• transition metals and heavy elements
• environment effects (solvents, proteins)

ADF has an excellent Graphical User Interface (GUI) and works in parallel out-of-the-box on Windows, Mac, and Linux/UNIX.

Our software is used in academia, government research labs, and world-leading companies in fields such as the (petro)chemical, automotive, pharmaceutical, and electronics industries.

Recent high-impact publications

Demonstration and tutorial videos

Relativistic NMR calculation for a large cluster with heavy elements

Dye-sensitized solar cells: solvated N3 Ruthenium complex on a TiO₂ surface