Loos, Pierre-Francois; Yohann, Moreau; Assfeld, Xavier
The construction of the three-layer hybrid local self-consistent field/molecular mechanics/self-consistent reaction field method is detailed. This method is specifically devoted to the study of the reactivity of large chemical systems in solution. The solvent, modeled by a polarizable continuum, surrounds the whole solute molecule. Solute-solvent interactions are taken into account by means of the self-consistent reaction field approach. The solute system is treated by both quantum and...[Show more]
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