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Re: [sdpd] band calculations
For a freeware package for doing molecular orbital, density of states,
crystal orbital overlap population, and band calculations, take a look at
YAeHMOP (Yet Another extended Huckel Molecular Orbital Program) from Roald
Hoffman's group at Cornell. Do a Google Search on YAeHMOP and you'll find a
number of download and resource sites. YAeHMOP is available for several
platforms, including several flavors of UNIX and pre-OS X Macintosh
(MacYAeHMOP).
I don't know how accurate the results are, but I have found it very
useful in some of my work on iron sulfides.
__________________________________________________________
Dr. James B. Murowchick
Associate Professor Office: (816) 235-2979
Geosciences, 420 Flarsheim Hall Fax: (816) 235-5535
University of Missouri-Kansas City E-mail: murowchickj...@umkc.edu
5110 Rockhill Road
Kansas City, MO 64110
on 3/2/05 11:39 AM, Gerard, Garcia S at gsg2...@hw.ac.uk wrote:
>
> Dear all,
> Does anybody know about any software or any means of doing band calculations
> for semiconductor materials?
> I've heard about a program (the name doesn't comes up to my mind now) but
> you're charged an outrageous fee.
>
> Thanks indeed
>
> G. Sobany
>
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> Yahoo! Groups Links
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