ONIOM meets xtb: efficient, accurate, and robust multi-layer simulations across the periodic table Article Swipe
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Christoph Plett
,
Abylay Katbashev
,
Sebastian Ehlert
,
Stefan Grimme
,
Markus Bursch
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1039/d3cp02178e
· OA: W4381736252
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1039/d3cp02178e
· OA: W4381736252
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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