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SCME_QMMM_PART_2.pdf (6.07 MB)

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters & Liquid Water

submitted on 02.08.2019, 14:01 and posted on 05.08.2019, 15:17 by Asmus Ougaard Dohn, Elvar Jónsson, Hannes Jonsson
The manuscript analyzes the accuracy of our recently developed reciprocal polarizable embedding scheme, where a density functional theory model of the QM region is coupled to a dipole- and quadrupole polarizable water potential of the MM region. We present calculations of water clusters and liquid water where we analyze the energy, atomic forces and total polarization to demonstrate that artifacts in energy and polarization introduced by the QM/MM coupling are small and well-behaved. Furthermore, our methodology improves the consistency of the structure of optimized water hexamer geometries when compared to results obtained with models that neglect polarization. Additionally, the manuscript provides evidence that our coupling scheme eliminates artifacts in the structure of liquid water obtained with simpler electrostatic embedding models.


Icelandic Resarch Fund, grant 141080-051

Icelandic Resarch Fund, grant 174082-051

Icelandic Resarch Fund, grant 174244-051


Email Address of Submitting Author


University of Iceland



ORCID For Submitting Author


Declaration of Conflict of Interest

The authors declare no conflict of interest.

Version Notes

First revision