ADF is strong in understanding and predicting structure, reactivity, and spectra of molecules. DFT calculations are easily prepared and analyzed with the integrated GUI. ADF is frequently used for studying transition metal complexes and molecules with heavy atoms, since all elements in the periodic table can be modeled accurately and efficiently with the ZORA relativistic approach and all-electron basis sets. ADF offers unique capabilities to predict molecular properties of nanoparticles and organic electronics materials.
DFTB module includes the semi-empirical MOPAC library, which uses similar approximations. Density-Functional based Tight-Binding (DFTB) enables calculations on large systems for long timescales even on a desktop computer. Relatively accurate results are obtained at a fraction of the cost of DFT by reading in pre-calculated parameters, using a minimal basis and only including nearest-neighbor interactions. Long-range interactions are described with empirical dispersion corrections and third-order corrections accurately handle charged systems.
COSMO-RS [COnductor-like Screening Model for Realistic Solvents] calculates thermodynamic properties of fluids and solutions based on quantum mechanical data. Properties from COSMO-RS have predictive power outside the parametrization set, as opposed to empirical models. A database of over 2500 compounds (solvents, small molecules, ionic liquids) facilitates instantaneous predictions of log P, solubilities, and other properties.
BAND is a very accurate periodic density functional theory program for condensed matter, including bulk, surfaces, and nanowires. Using atomic orbitals for periodic DFT calculations has many advantages over plane waves like a proper treatment of surfaces, efficient computations of sparse matter, and more direct and detailed analysis methods. For fast calculations on dense systems, we also ship the plane wave code Quantum ESPRESSO.
ReaxFF is developed for large-scale molecular dynamics simulations with chemical reactions. While traditional force fields have difficulties treating certain elements, such as transition metals, the bond-order based reactive force field can in principle deal with the whole periodic table. AMS include over 80 reactive force field files for many different combinations of elements. Furthermore, (re)parameterization tools helps to refine force fields or build new parameter sets. ReaxFF has been used over the past decade in various studies of complicated reactive systems, including solvent environments, interfaces, and molecules on metal (oxide) surfaces.