Subject: Lattice energies of ionic substances

From: Patrik Johansson <patrikj:at:fy.chalmers.se>
Date: Mon, 05 Apr 2004 17:33:39 +0200

Dear All,

Is there any code that is capable of predicting (using a training set or 
not) the lattice energies for ionic substances?
The 1:1 compounds I have in mind are based on organic 15-20 atom cations 
and anions that are smaller, but also compounds with smaller cations are 
of interest.
I know that the relative lattice energies may be estimated by simple 1:1 
calculations of  ion pairs in gas phase, but is there another way to do 
this?

sincerely

/Patrik

-- 
Dr. Patrik Johansson
Condensed Matter Physics Group
Chalmers University of Technology
Sweden