This implies a one-electron picture of the many-electron systems but yields in principle the exact electron density (and related properties) and the total energy. ![]() ![]() The underlying theory is the Kohn-Sham approach to Density-Functional Theory (DFT). The separate COSMO-RS program is used for calculating thermodynamic properties of (mixed) fluids. The AMS engine BAND is available for the study of periodic systems: crystals, surfaces, and polymers. ![]() It can be used for the study of such diverse fields as molecular spectroscopy, organic and inorganic chemistry, crystallography and pharmacochemistry. In AMS2020 is ADF is only accessible through the AMS driver program.ĪDF (Amsterdam Density Functional) is an AMS engine for calculations on atoms and molecules (in gas phase or solution).
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