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



 >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 #*at*# 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 <bert #*at*#
 chem.rug.nl>.
 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 #*at*# chem.rug.nl