Subject: Summary: all-electron basis sets for actinides

From: Georg Schreckenbach <[email-masked]>
Date: Tue, 11 Apr 2000 13:26:51 +0100

Hi,

this is my summary for a question that I posted some time ago.
I got a few useful answers -- thank you! Regards, Georg

Original question:
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Subject: CCL:all-electron Gaussian basis for actinides

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actinide elements, published or unpublished?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?

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Replies:
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   From:   noj malcolm <[email-masked]>

        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

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   From:   "Han Young-Kyu" <[email-masked]>

Hello.
To my knowledge, Dr. K. G. Dyall optimized all-electron basis sets for U,
Th, and Pa. [Mol. Phys. 96, 511 (1999)].

A uranium basis set is also found at W. A. De Jong et al. [Int. J. Quantum
Chem. 58, 203 (1996)].

You have to optimize the contraction coefficients for your purpose.

Best regards, Young-Kyu Han

Young-Kyu Han (Ph.D. Korean)
Department of applied chemistry, Graduate school of engineering,
The university of Tokyo, Hongo 7-3-1 Bunkyo-ku, Tokyo 113-8656, Japan
Phone(or Fax) : +81-3-5841-7242(Lab)
Email : [email-masked] or [email-masked]

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From:   Helene BOLVIN <[email-masked]>

Dear Georg,
I will advise you the  all-electron basis sets made by Knut Faegri,
professor i Oslo.They are not published, but you can ask him:
[email-masked]
But do not forget to include relativistic effect by the mean, for
example of the Douglas-Kroll integrals.
Sincerly
Helene

Helene BOLVIN
Institutt for kjemi                      tlf: (+47) 77 64 40 61
Universitetet i Tromsoe                  fax: (+47) 77 64 47 37
N-9037 TROMSOE