ANALYTICAL DERIVATIVES FOR GEOMETRY OPTIMIZATION IN SOLVATION CONTINUUM MODELS - I - THEORY

We report in this article a way to compute analytical derivatives for geometry optimization in solvation continuum models. This method can b e applied to Molecular Mechanics as well as Quantum Chemistry calculat ions and is both simpler to implement and more powerful than other der ivation methods used so far. Extensions to the cases when the solvent is either an ionic solution described by the linearized Poisson-Boltzm ann equation or an anisotropic medium with a tensorial dielectric perm ittivity are discussed. (C) 1998 American Institute of Physics. [S0021 -9606(98)50425-4].