From grzesb@asp.biogeo.uw.edu.pl  Mon Feb 15 17:45:37 1993
Date: Mon, 15 Feb 93 16:45:37 +0100
From: grzesb@asp.biogeo.uw.edu.pl (Grzegorz Bakalarski)
Message-Id: <9302151545.AA27361@asp.biogeo.uw.edu.pl>
To: CHEMISTRY@ccl.net
Subject: DMOL USERS: Problems with el. potential ?!!
Organization: Dept. Of Biophys. Univ. of Warsaw Poland


We  have calculated some electrostatic potentials for
very simple systems (like H20, H2S) using DMOL ( It is
installed on our ESV workstation). We got strange
results. For exaple for abouot 50000 point of grid
around water molecule in one point there was NaN, in
one point negative value and in all others positive values.
Moreover far from molecule potential looks like 
potential of monopole ( should be dipole).
Have you got any comments ? Suggestions ? Solutions ?
Best wishes,
             Grzegorz Bakalarski
            grzesb@asp.biogeo.uw.edu.pl
O.O.