From: |
E.T.Kelsey;at;midge.bath.ac.uk |
Date: |
Thu Apr 7 05:50:54 1994 |
Subject: |
|
It is not clear whether you are interested in molecules or
crystals; if the latter then our group uses the PARAPOCS
program which can perform free energy minimisation of
ionic crystal structures and calculates phonon dispersion
curves. It includes the Buckingham, Lennard-Jones and
Morse potential types at least and the common harmonic
3- and 4-body terms. The person to contact is Dr S.C.Parker
at the University of Bath (email S.C.Parker : at : bath.ac.uk) if
you are interested in using the program.
One reference to how PARAPOCS works is:
S.C.Parker and G.D.Price
Advances in Solid State Chemistry, 1, 295, 1989
If you have general questions about the program I will try
to help. If you want access to the code you will have to
ask Dr Parker.
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