Subject: Re: CCL:Ques on calculations of La's and Ac's elements

From: [email-masked] (W.C.Nieuwpoort)
Date: Fri, 1 Jul 1994 14:30:35 +0000

>Does anyone know of methods which are able to treat Lanthanide and
>Actinide elements.  I want to calculate a bunch of molecules containing
>these elements using either ab initio or semiempirical method.  Any
>information and suggestion would greatly appreciate.
>
>Kui Zhang
>e-mail: [email-masked]

Hi, 
An all-electron fully relativistic ab initio calculation on EuO6 has been
reported by O. Visser et al in J. Chem. Phys.96 (1992) 2910. For possible
other ab initio work you might contact Bert de Jong <[email-masked]>.
Wim Nieuwpoort.

W.C. Nieuwpoort
Laboratory of Chemical Physics and Materials Science Centre
University of Groningen
Nijenborgh 4
9747 AG Groningen, The Netherlands
ph.+31 50 634372, 634440 (secr), 634441 (fax)
e-mail [email-masked]