ADF/Description

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ADF is used in many areas of chemistry and materials science. ADF is particularly strong in molecular properties and inorganic chemistry. The periodic DFT code BAND shares a lot of functionality with ADF. Slabs are treated as real 2D systems, and nanotubes with proper 1D periodicity. DFTB and MOPAC are fast approximate methods to study large molecules and big periodic systems, employing DFT-based and semi-empirical data, respectively. Reaction dynamics in large complex systems can be studied with bond order based ReaxFF. COSMO-RS uses quantum mechanical data from ADF to predict thermodynamic properties of solutions and mixtures (LogP, VLE, pKa, …)