Subject: Electrostatic Interaction Energy

From: "Fernando D. Vila" <[email-masked]>
Date: Fri, 25 May 2001 13:01:23 -0700 (PDT)

Dear CCLers;

  I need to calculate the electrostatic interaction energy between to
monomers in a dimer but using the wavefunction of each isolated monomer. I
have written a small code that uses an electron density grid to do this (a
cube file from Gaussian) but have run into some problems. First, the
number of points in the grid has to be quite large to avoid having
integration problems. Second, for those large grids, the program is
extremely slow because of all the pairs of points it has to consider.

  I have started to write another code that would calculate the energy
analytically, but this is not a very simple thing to do. I was wondering
if anybody knew of a program that could do this, or if there is any way of
tricking common programs like Gaussian into calculating the ES interaction
energy.

Thanks in advance, Fer.

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Fernando D. Vila                     Voice    (206)616-3207
Department of Chemistry              Fax      (206)
University of Washington             E-mail   [email-masked]
Seattle, WA 98195, USA               WWW      
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