Subject: Problem with DFT

From: [email-masked]
Date: Fri, 10 Dec 1999 07:41:21 +0200 (MET-DST)

Hello !
I'm performing optimisation on a hexaaquaion of rhodium (III) complex and
I would like to know which kind of functional are the best ones to make this
kind of calculations.
The next step should be optimisations with solvent environment and using
(if possible) relativistic effects.

Thanks in advance for the preciously help !!

Best regards, D. De Vito, University of Geneva, Switzerland.

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From: "Richard P. Muller" <[email-masked]>
Date: Fri, 10 Dec 1999 05:13:43 -0800

> Thanks in advance for the preciously help !!

Most people believe that a little bit of exact exchange makes
calculations more reliable. Our group, which does a fair amount of
transition metal clusters and organometallic systems, has found the
B3LYP functional to work well in most cases. There has also been a great
deal of recent excitement surrounding the PBE functional -- the rumors
that I have heard claim that it has the accuracy of B3LYP without having
to resort to exact exchange (which is a bit of a pain to program in an
otherwise pure DFT code) -- and we'll probably start exploring PBE for
transition metal species shortly.

I'd be interested in hearing yours or other peoples experiences in this
area.

Rick Muller
[email-masked]
http://www.wag.caltech.edu/home/rpm