A symmetry adapted tessellation of the GEPOL surface: Applications to molecular properties in solution RID E-4986-2010

A procedure to partition the GEPOL molecular surface into tesserae that respects the molecular symmetry constraints is presented. Using this method it is possible to build a solvent reaction field for the Polarizable Continuum Model with the same symmetry of the nuclear potential. Several applications are reported and discussed to evaluate the performance of this new procedure. (C) 2001 John Wiley & Sons, Inc