Subject: gold basis set

From: Jan Heurich <[email-masked]>
Date: Tue, 9 Jul 2002 15:40:31 +0200 (CEST)

Hi everybody,

I am planning to carry out some electronic structure calculations
including gold atoms. In particular it would be great if ehty could be
carried out with a minimal basis set in the sense that the inner 68
electrons are all lumped into an ECP and only the "valence" s,p,d-shells
are treated on the level of a gaussian basis set.

The only basis set which I have found and which fulfills these
requirements has a maximum angular momentul lmax of 4 in its ECP.
However, unfortunately TURBOMOLE (which I would like to use) cannot deal with this
apparently so I wonder if there are any other basis sets for gold out
there which could do the job...?

Thanks in advance

Jan Heurich

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Jan Heurich                 mail: [email-masked]
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