Adf

The Amsterdam Density Functional (ADF) package is software for first-principles electronic structure calculations. ADF is used by academic and industrial researchers worldwide in such diverse fields as pharmacochemistry and materials science.

ADF is based on Density Functional Theory (DFT), which has dominated quantum chemistry applications since the early 1990s. DFT gives superior accuracy to Hartree-Fock theory and semi-empirical approaches. In contrast to conventional ab initio methods (MP2, CI, CC), it enables accurate treatment of systems with several hundreds of atoms (or several thousands with QM/MM).