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Date: Fri, 24 Mar 2000 15:11:45 +0000
From: Georg Schreckenbach <h.g.schreckenbach: at :dl.ac.uk>
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To: Computational Chemistry List <chemistry[ AT ]ccl.net>
Subject: all-electron Gaussian basis for actinides
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Dear everybody,

does anyone know of ALL-ELECTRON Gaussian basis sets for
actinide elements, published or unpublished? I'd be particularly
interested in the early actinides, Th thru' Am, say.

I have already searched the CCL archives and the EMSL basis set
repository but with no success. I know, of course, that one would
normally use ECPs or related methods for these heavy elements.
(... and there are a couple of ECP basis sets in the EMSL library ...)
I also know that the ADF program provides all-electron
SLATER basis sets for these elements.

Would it, perhaps, be possible to use the basis sets that were
developed for four-component relativistic methods? If so, would
they have to be modified? (I suppose so ... e.g. take the large
component only?) Where are they to be found?

I'll summarize as usual.

Thank you, and best regards,

Georg