Re: Solid state themodynamics

[David Gallagher <dgallagher ^at^ fujitsu.com>]

Steve,
 The latest version of MOPAC 2000 has 3D periodic boundary conditions for
 handling solids. The author, Jimmy Stewart, has reported comparable
 accuracies to PM3 in the gas phase when calculating thermodynamic
 properties of solids during his limited testing to date. MOPAC 2000 also
 has d-orbital parameters for some transition metals. There is more
 information in the MOPAC 2000 User manual on-line at
 http://www.schrodinger.com/mopac2.html
 Hope this helps,
 David Gallagher
 Fujitsu
 At 08:15 AM 1/5/00 -0500, Risser, Steven M wrote:
 >Hi all,
 >
 >I am interested in calculating the tyhermodynamic properties (particularly
 >heat capacity) of a solid.  I would appreciate any suggestions on methods,
 >useful software, etc...  I am already familiar with the standard methods of
 >deriving the molecular thermo properties from molecules, and was hoping for
 >a similar approach for solids.
 >
 >Thanks in advance
 >Steve
 >
 >
 >******************************************************
 >Dr. Steven M. Risser
 >Principal Research Scientist
 >Core Technology
 >Battelle Memorial Institute
 >rissers ^at^ battelle.org
 >614-424-3715                    614-424-7479 (FAX)
 >******************************************************
 >
 >
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