From nieuwpoort@chem.rug.nl Fri Jul 1 09:04:43 1994 Received: from rugch4.chem.rug.nl for nieuwpoort@chem.rug.nl by www.ccl.net (8.6.9/930601.1506) id IAA06929; Fri, 1 Jul 1994 08:27:23 -0400 Message-Id: <199407011227.IAA06929@www.ccl.net> Received: from rugch5.chem.rug.nl by rugch4.chem.rug.nl with SMTP (1.37.109.4/16.2) id AA23935; Fri, 1 Jul 94 14:27:22 +0200 Received: from theochem6.chem.rug.nl by rugch5.chem.rug.nl with SMTP (1.37.109.4/16.2) id AA03512; Fri, 1 Jul 94 14:30:16 +0200 X-Sender: willem@rugch5.chem.rug.nl Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 1 Jul 1994 14:30:35 +0000 To: Kui Zhang From: nieuwpoort@chem.rug.nl (W.C.Nieuwpoort) Subject: Re: CCL:Ques on calculations of La's and Ac's elements Cc: chemistry@ccl.net >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: kzhang@miamiu.acs.muohio.edu 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 . 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 nieuwpoort@chem.rug.nl