Subject: all-electron Gaussian basis for actinides

From: Georg Schreckenbach <[email-masked]>
Date: Fri, 24 Mar 2000 15:11:45 +0000

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actinide elements, published or unpublished?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

---

From: noj malcolm <[email-masked]>
Date: Fri, 24 Mar 2000 17:07:45 +0100 ("MET)

Georg,
	you will find some references in a recent paper by Tilson,
Shepard, Naleway, Wagner and Ermler (JCP 112#5 (2000) p2292)

the basis sets employed seem to be private communications
unfortunately, but you may get soemwhere by getting in touch with the
authors.

noj

-- 
--------------------------------------------------------------------------
Dr. N.O.J. Malcolm			 e-mail:[email-masked]
Department of Chemistry
Texas A&M University
College Station
TX 77845
U.S.A
--------------------------------------------------------------------------