TOWARDS LINEAR SCALING IN CONTINUUM SOLVENT MODELS - A NEW ITERATIVE PROCEDURE FOR ENERGIES AND GEOMETRY OPTIMIZATIONS

We present a new implementation of the polarizable continuum model, wh ich allows the computation of solvation energies and their gradients f or large systems. This is obtained by a balanced two-term iterative pr ocedure free from any N-3 computational bottleneck and from any N-2 St orage requirement, N being the number of finite elements used to descr ibe the cavity occupied by the solute. Comparison with the results obt ained by the standard matrix-inversion algorithm for small and medium- sized systems shows that the new algorithm couples a fully satisfactor y numerical accuracy with remarkable computational efficiency. (C) 199 8 Elsevier Science B.V. All rights reserved.