Gaussian 03
Modeling Solvent Effects
Modeling Solvent Effects on Reactions and Molecular Properties
Molecular properties and chemical reactions often vary considerably between the gas phase and in solution. For example, low lying conformations can have quite different energies in the gas phase and in solution (and in different solvents), conformation equilibria can differ, and reactions can take significantly different paths.
Gaussian 03 offers the Polarizable Continuum Model (PCM) for modeling system in solution. This approach represents the solvent as a polarizable continuum and places the solute in a cavity within the solvent.