Theoretical and Computational Chemistry

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



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.

Version notes

First revision. Equation numbers in figure 1 were corrected.


Thumbnail image of SCME_QMMM_PART_I_v2.pdf

Supplementary material

Thumbnail image of Supplementary_SCME_QMMM_PART_I.pdf
Supplementary SCME QMMM PART I