Quantum Calculations in Solution of Energies, Structures, and Properties with a Domain Decomposition Polarizable Continuum Model.

Abstract

In this work, we present the first implementation of the domain decomposition polarizable continuum model for a solute described at a quantum mechanical level of theory. After briefly recapitulating the theory, we discuss the coupling of ddPCM to a quantum mechanical level of theory based on the self-consistent field approach, i.e., Hartree-Fock, density functional theory, and semiempirical methods. We then present benchmarks of the new implementation, comparing it to a currently available state-of-the-art one, and use it to describe the structure and excitation properties of a large multichromophoric system.