Abstract:The incorporation of polarization in multiscale quantum-mechanics / molecularmechanics (QM/MM) simulations is important for a variety of applications, e.g. chargetransfer reactions. A recently developed formalism based on a density functional theory description of the QM region and a potential energy function for H 2 O molecules that includes quadrupole as well as dipole polarizability of the MM region is used to simulate liquid water and water clusters. Analysis of the energy, atomic forces, MM polarization, … Show more
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