Combining the Polarizable Continuum Model with Multiresolution analysis: a cavity-free approach to solvent effects

Abstract

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 of the variational formulation of the GPE based on the work of Lipparini et al. (2010).

In this thesis we explained some of the quantum chemical methods used to solve the proble. We outlined SCF theory for Hartree-Fock and DFT methods. We explained the basics of MW methods, such as representation of functions and operators in the basis and implementations of the SCF.

We outlined different solvation models and we defined a dielectric function with a smooth transition between the inside and outside of the cavity, based on the work of Fosso-Tande & Harrison (2013).

We performed several tests on small molecules and outlined future developments for this method.