Functionality

The ADF package consists of the molecular ADF program, the periodic structure program BAND, and graphical user interfaces for ADF (ADF-GUI) and for BAND (BAND-GUI). The underlying theory of the ADF package is density functional theory (DFT). COSMO-RS program uses ADF results to predict thermodynamical properties of pure liquids and mixtures. The new ReaxFF is a program for modeling chemical reactions.