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Combining the Polarizable Continuum Model with Multiresolution analysis: a cavity-free approach to solvent effects
(Master thesis; Mastergradsoppgave, 2019-06-01)
Most chemical systems of interest are in solution. In this thesis we worked with a Multiwavelet (MW) basis to implement a Polarizable Continuum Model (PCM) in order to describe the environmental effects of a solvated system. We successfully implemented a SCRF procedure for solving the Generalized Poisson Equation (GPE) for a solvated system using a MW basis. We also present an early implementation ...