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

Elvar Jónsson, Asmus Ougaard Dohn, Hannes Jonsson
2019 unpublished
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 H<sub>2</sub>O based on a Single Center Multipole Expansion (SCME) of the electrostatics, including anisotropic dipole and quadrupole polarizability.
doi:10.26434/chemrxiv.9206417.v2 fatcat:3ssphvlthvas3e4gefbhawudru