Subject: Summary on DGauss basis sets and references

From: [email-masked] (Reinaldo Pis Diez)
Date: Tue, 24 Sep 1996 11:19:52 -0300

Hi netters

LAst week I posted the following to the net:

>I was looking for info on basis sets to use in LCGTO-based DFT methods,
>specially on the Gaussian Basis Sets Order Form.  I've found basis of
>quality DZVP, DZVPP (or DZVP2) and TZVP there and the same reference is
>quoted for all of them: N Godbout, DR Salahub, J Andzelm and E Wimmer,
>Can J Chem 70 (1992) 560.
>However, when I tried this reference I've only found DZVPP basis and up
>to Ne, no more!  Even the authors say in subsection 1.5, pp 561,
>"Subsequent papers will include basis sets for atoms through xenon."
>My question is: does anybody know of the existence of this "subsequent
>paper" and others if any?

I've received one mail from Wolfgang Roth at Duesseldorf(thanks
Wolfgang!!):

>another related reference is
>J. Andzelm, E. Wimmer, J. Phys. Chem. 96(2) (1992) 1280

>You may find this basis in the WWW basis set library from pnl
>http://wserv.dl.ac.uk:800/emsl_pnl/basisform.html (this is the
>european mirror site I'm using; i didn't find the original address)
>Cray Inc. which sells DGauss has also an information Web page about
>this basis sets.  Unfortunately I lost the address but you may look
>which a standard web crawler like altavista for the Title of this
>page: "DGauss Standard basis Sets" There, the all Basis sets are
>included.

Well, I also have this reference and it can be considered as the
presentation of DGauss.  When you read section III.A, pp 1284, the
following is found: " ...To this end, new all-electron LSD optimized
basis sets have been developed [ref 55] for all elements from H to Xe
and are used in the present investigation...".  A glance at the
reference list shows that ref 55 is that of N Godbout, DR Salahub, J
Andzelm and E Wimmer, Can J Chem in press.

In summary, it seems as whether the famous "subsequent paper" doesn't
exist. Nevertheless, let me stress that if you do really need the basis,
you can find them at Gaussian Basis Sets Order Form from pnl. You must
only be careful with the references cited there.

Regards,

                                Reinaldo