Potential Energy

From: Jeffery Klauda <klauda -x- at -x- che.udel.edu>
Organization: Univ. of Del. - Dept. of Chemical Eng.
Subject: Potential Energy
Date: Tue, 02 Feb 1999 10:31:29 -0500

 Dear all,
 I am trying to model clathrates hydrates using quantum mechanics.  Currently I
 am optimizing cluster structures using Gaussian 94 & 98 and hybrid DFT
 (B3LYP).  My problem lies in decomposing the energy into potential energy.  I
 would like to fully decompose the potential (interaction) energy into various
 components (electrostatic, Van der Walls, repulsive, etc.).  But at the bare
 minimum I need to find the total interaction potential (not including kinetic
 effects) of my crystal structures.  As far as I can tell g98 and g98 cannot
 decompose the energy.  Is there any program or method that can easily
 decompose the energy.
 Thanks,
 Jeffery Klauda
 klauda -x- at -x- che.udel.edu