Subject: Earlier Post on QM treatment of metals

From: Dave Price <[email-masked]>
Date: Fri, 06 Dec 1996 09:59:09 +0000

Dear all,
           I think that my earlier posting regarding QM treatment of
metals may not have been clear enough.  I am interested in doing 
calculations on bulk metal, i.e. a 3D lattice of uncharged metal atoms
(not organometallic complexes).
     I should like to thank the respondees for their suggestions of 
(mainly) DFT, but I already have experience with DFT and organometallic
TM complexes.
     I am having convergence problems with small clusters of metal atoms
and wondered if there were any methods out there (that I may have been
too lazy to follow up in the past when I came across them and have now
forgotten) that I can use to model (particularly) bulk actinide metal
and actinide metal atom clusters.
         Thanks to earlier respondees and future ones.
               Dave

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Dr. David W. Price,       Tel: +44 (0)118 9875123  extn 7415
Department of Chemistry,  Fax: +44 (0)118 9316331
University of Reading,    mailto:[email-masked]
Whiteknights, 
READING                http://www.chem.rdg.ac.uk/g50/mmrg/dave/dave.html
RG6 6AD 
U.K.

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