Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer
2019-08-06T15:20:55Z (GMT)
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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.
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CC BY-NC-ND 4.0