MOLECULAR TAILORING APPROACH FOR SIMULATION OF ELECTROSTATIC PROPERTIES

A method for synthesizing ab initio molecular electrostatic potential (MESP) and field (MEF) by ''stitching'' together suitably tailored sma ller fragments is presented. The procedure is assessed for its ability to mimic the ab initio MESP and its topography for the model cases of zeolite silicon pentamer (Si5O16H12) and decamer (Si10O10H20) and has been found fairly reliable. A further application to di- and tripepti des is shown to simulate well the ab initio MESP and MEF with the resp ective MESP minima reproduced to within 1% or less. This reliability, coupled with bypassing of the SCF computation of the tailored molecule , makes the approach an attractive one for exploring one-electron prop erties of large molecular systems.