The multipole moment expansion solvent continuum model: A brief review

Abstract

The multipole moment expansion solvent continuum model is being developed by our group for more than 30 years. A pioneer paper by Rinaldi and Rivail in 1973 provided the first self-consistent reaction field model, allowing incorporation of solvation effects in quantum mechanical calculations. It is not the aim of this chapter to make an exhaustive review of the method and its applications, but rather to summarize the main developments achieved during the last three decades and to discuss some particularities of the approach and its potentialities. The question of the solvation energy convergence will be discussed in some detail. Comparison with other polarizable continuum models will be presented too.