A tessellationless integration grid for the polarizable continuum model reaction field.
A new integration grid for the Polarizable Continuum Model reaction field is presented. In this scheme (called TsLess) the molecular surface is not partitioned in tesserae, but a set of sampling points is chosen. These points are weighted according to they position on the surface. The new procedure is tested against the GEPOL tesselation method.
Pomelli
Christian Silvio
CS
Dipartimento di Chimica e Chimica Industriale Via Risorgimento 35, 56100 Pisa, Italy. cris@dcci.unipit.it