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Date: Wed, 3 Nov 1993 15:50:38 +1100
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To: chemistry#* at *#ccl.net
From: apa:~at~:pop.cc.adfa.oz.au (Alan Arnold)
Subject: Comparison of current DFT codes?
Status: R


Thanks to Andrew D Allen <chp1aa-!at!-surrey.ac.uk> for his recent (4 Oct 1993)
summary of references to DFT techniques, but I was sorry to see the DFT
discussion die out so suddenly. I've discovered that one could not do much
better than to look through the excellent book by J.K. Labanowski and
J.W.Andzelm: "Density Functional Methods in Chemistry"1991. XII, 443 pp. 68
figs to get some feel for the applications that were being tackled a few
years ago.

At this moment, I'm trying to make a decision on which code to use to
investigate the effects of conformational energetics on redox and
electronic spectroscopic properties of a series of polynuclear Co(III)
complexes that we have synthesised in our labs.  Because we have some
investment in Biosym's molecular modelling package InsightII/Discover, I'm
tempted to try their DFT package DMol, but the $ cost is high.  

So, I would like to hear some very pragmatic, perhaps contentious ;-)
comparisons of the currently avaliable DFT codes in this forum.  Surely the
expertise is here, probably lurking in the background, to provide such
up-to-date information.

Are there more capable, publicly-available packages available (perhaps not
with such completely integrated graphics as DMol), particularly suited for
TM-complexes?

To set the ball rolling, which is better value: Dmol or DGauss or Dxxxx???

Please reply to the list rather than by email to me.  I may be wrong, but I
suspect that other readers would be interested in this information.
----
Alan Arnold                          |  e-mail: apa -A_T- pop.cc.adfa.oz.au
Chem. Department,University College  |  voice : +61 6 268 8080
Australian Defence Force Academy     |  fax   : +61 6 268 8002
CANBERRA  ACT 2601 Australia         |