Subject: Re: CCL:Effective core potential for Gd

From: [email-masked] (Thomas R. Cundari)
Date: Sat, 18 Nov 1995 09:56:54 -0600

There seem to have been a few questions about ECPs for the lanthanides on
the CCL over the past short while.

To my knowledge, which is by no means complete, these are the following
lanthanide ECP schemes.

1) R. B. Ross, S. Gayen, and W. C. Ermler, J. Chem. Phys., 100, 8145 (1994).

2) T. R. Cundari, and W. J. Stevens, J. Chem. Phys., 98, 5555 (1993), with
a recent application to lanthanide trihalides in T. R. Cundari, S. O.
Sommerer, L. A. Strohecker, L. Tippett J. Chem. Phys. 1995, 103, 7058.

3) Probably the most extensive ECP work in the lanthanides is that of the
Stuttgart group, using ECPs with and without the 4f electrons replaced by
the potential.  These are just a few papers, others can be found in the
refs.

M. Dolg, and H. Stoll, Theor. Chim. Acta, 75, 369 (1989).
M. Dolg, H. Stoll, and H. Preuss, J. Chem. Phys., 90, 1730 (1989).
M. Dolg, H. Stoll and H. Preuss J. Mol. Struct. (THEOCHEM) 235, 67 (1991).
M. Dolg, H. Stoll, A. Savin and H. Preuss in "Quantum Chemistry - Basic
Aspects, Actual Trends;" R. Carbo (ed.), Elsevier, Amsterdam, 265 (1989).

Hope this is of some use for those interested in studying the lantnanides
using ECPs.

Tom Cundari
Associate Professor

Tom Cundari
Associate Professor
Department of Chemistry
University of Memphis   (under T in the ACS Grad Directory!)
Memphis, TN 38152
phone: 901-678-2629
FAX: 901-678-3447
e-mail:[email-masked]
http://www.chem.memphis.edu/umchem.html
See (WWW page: http://www.tc.cornell.edu:80/er94/ff04fall/ff04chem.html)
for more info about research in the Cundari group