ONIOM meets <b><i>xtb</i></b>: efficient, accurate, and robust multi-layer simulations across the periodic table
Christoph Plett, Abylay Katbashev, Sebastian Ehlert, Stefan Grimme, Markus Bursch
Abstract
-xTB and -FF methods are applied in the ONIOM framework to elucidate reaction energies, geometry optimizations, and explicit solvation effects for metal-organic systems with up to several hundreds of atoms. It is shown that an ONIOM-based combination of density functional theory, semi-empirical, and force-field methods can be used to drastically reduce the computational costs and thus enable the investigation of huge systems at almost no significant loss in accuracy.
Topics & Concepts
ONIOMDensity functional theorySolvationChemistryComputational chemistryField (mathematics)Quantum chemicalComputational scienceComputer scienceMoleculeMathematicsPure mathematicsOrganic chemistryAdvanced Chemical Physics StudiesMachine Learning in Materials ScienceMolecular Junctions and Nanostructures