ANALYTICAL EXPRESSIONS OF THE FREE-ENERGY DERIVATIVES FOR MOLECULES IN SOLUTION - APPLICATION TO THE GEOMETRY OPTIMIZATION

We have developed and implemented analytical expressions of the free e nergy derivatives for molecules in solution with respect to nuclear co ordinates. The solvation is described with the Polarizable Continuum M odel, in which the solute molecules are embedded in cavities of realis tic shape: no further approximations are introduced for the computatio n of derivatives. We report some test calculations of analytical deriv atives, compared to numerical results. An application to the geometry optimization of acetaldehyde and N-methylformamide in water is present ed. (C) 1995 John Wiley & Sons, Inc.