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ONIOM meets <b><i>xtb</i></b>: efficient, accurate, and robust multi-layer simulations across the periodic table
January 2023 • Christoph Plett, Abylay Katbashev, Sebastian Ehlert, Stefan Grimme, Markus Bursch
The ONIOM multi-layer scheme is implemented in the xtb software package and enables the combination of the GFN method family with DFT and WFT for fast and accurate multi-layer simulations throughout the periodic table.
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