ADF on Centennial


The Amsterdam Density Functional (ADF) package is software for first-principles electronic structure calculations. The ADF package can be applied to isolated molecules, polymers, slabs, solids, molecules in solvents, and molecules in protein environments. It can treat all elements of the periodic table and contains state-of-the-art relativistic methods (ZORA and spin-orbit coupling) to treat heavy nuclei. ADF is especially suited for applications to transition metal compounds. It combines linear scaling and parallelization techniques. ADF contains many standard methods for studying potential energy surfaces. ADF can treat a wide range of molecular properties. Chemically relevant analysis methods are available (including bond energy decomposition, fragment orbitals and charge decomposition). The QM/MM implementation enables the treatment of protein environments with many thousands of atoms. ADF includes the very latest meta-GGA and hybrid exchange-correlation functionals as well as a full range of standard functionals.

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