The molecular ADF program can be applied to gas phase molecules, solvated molecules, 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 transition metal compounds. It is efficient due to a combination of linear scaling and parallelization techniques, and contains many standard methods for studying potential energy surfaces, as well as 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 (including B3LYP). |
 A 100-atom Pt-complex can currently be handled easily on a modern PC |
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