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Quantum calculations in solution of energies, structures and properties with a domain decomposition polarizable continuum model.

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 multi-chromophoric system.