from Scientific Computing & Modelling NV (SCM)
ADF is a Density Functional Theory (DFT) software package for computational quantum chemistry. It enables first-principles electronic structure calculations and is used by theoretical and computational chemists.
ADF is used in virtually all areas of chemistry, and is particularly popular in catalysis, inorganic and heavy element chemistry, as well as in spectroscopy. It can be applied to all systems from proteins, solvents, polymers, surfaces, and solids, to simple molecules in the gas phase.
The package consists of the following modules:
- Amsterdam Density Functional ADF
- Periodic DFT for polymers, surfaces and crystals with BAND
- Density-functional based tight-binding with DFTB
- Semi-empirical calculations (PM6, PM7) with MOPAC2012
- Reactive molecular dynamics with parallel ReaxFF
- Fluid thermodynamics (log P, solubilities, pKa, etc.) with COSMO-RS
- Version: 2013.01
- Licence: Registration required
- Access and Usage: JUROPA/HPC-FF
Contact: Dr. Thomas Mueller