Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer

06 August 2019, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

This work describes a general energy functional formulation of a polarizable embedding QM/MM scheme, as well as an implementation where a real-space Grid-based Projector Augmented Wave (GPAW) DFT method is coupled with a potential function for H2O based on a Single Center Multipole Expansion (SCME) of the electrostatics, including anisotropic dipole and quadrupole polarizability.

Keywords

polarizable embedding
density functional theory
polarizability
single center multipole expansion

Supplementary materials

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Supplementary SCME QMMM PART I
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