Subject: Re: Relativistic correction for lanthanides, try # 2

From: [email-masked] (Tom Cundari)
Date: Thu, 30 Oct 1997 12:48:39 -0600

Dear Dr. Janicki,

The easiest way to treat the relativistic effects is to use a
relativistic ECP (i.e., one derived from an all-electron
Dirac Hartree Fock calc).  We have developed and tested
an ECP scheme for the lanthanides in collab. with Walt
Stevens @ NIST.  In my opinion, however, the best work in
this area has been done by Drs. Dolg, Preuss, Stoll and
their cowrokers @ Stuttgart.  Ermler et al. have recently
reported a Ln ECP scheme.

If you're dedicated to all-electron calcs I would suggest
the following review by Pyykko.

P Pyykko Chem. Rev. 1988, 88, 563.

Tom Cundari
Associate Professor

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Tom Cundari                                           Department of Chemistry
Associate Professor                                The University of Memphis
e-mail:[email-masked]           Memphis, TN 38152-6060
phone: 901-678-2629
FAX: 901-678-3447
http://www.chem.memphis.edu/umchem.html

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