GEOMETRY OPTIMIZATION OF MOLECULAR-STRUCTURES IN SOLUTION BY THE POLARIZABLE CONTINUUM MODEL

A new implementation of analytical gradients for the polarizable conti nuum model is presented, which allows Hartree-Fock and density functio nal calculations taking into account both electrostatic and nonelectro static contributions to energies and gradients for closed and open she ll systems. Simplified procedures neglecting the derivatives of the ca vity surface and/or using single spheres for XHn groups have also been implemented and tested. The solvent-induced geometry relaxation has b een studied for a number of representative systems in order to test th e efficiency of the procedure and to investigate the role of different contributions. (C) 1998 John Wiley & Sons, Inc.