Solvent effects by means of averaged solvent electrostatic potentials: Coupled method

In this article we propose a mean field theory that permits the calculation of solvent effects in a direct way by combining quantum mechanics and mole cular dynamics simulations. Because of the reduced number of necessary quan tum calculations, it is possible to get the same level of theory used for m olecules in vacuo. The electronic structure of the solute in solution and t he solvent structure around it are optimized in a self-consistent way. The main characteristics of the proposed method are high-level quantum calculat ions in the representation of the solute, a detailed description of the sol vent structure through molecular dynamics calculation, inclusion of the mut ual polarization of the solute and solvent molecules, and an accurate descr iption of the solute-solvent interaction energy. As an application of the m odel we studied the polarization of quantum mechanically treated water and methanol molecules in the liquid phase. (C) 2000 John Wiley & Sons, Inc.