Subject: CCL:sum:geometry optimization for f-elements

From: Faya Dubnikova <[email-masked]>
Date: Sun, 27 Dec 1998 17:56:59 +0200

Dear all,

I thank to everybody replied my question about permorming of the
geometry optimizations for small molecules on surfaces of uranium oxide.

Faina Dubnikova.

INITIAL QUESTION:

Dear CCL'ers,

A friend of mine is interested to perform geometry optimizations for
small molecules on surfaces of uranium oxide. The level of calculations
may be low (EH or other semiempirical methods) . Any suggestions will be
approciated.

Thanks in advance,

Irena Efremenko

#1

Hi Irena,

You may ask Valeria Pershina ([email-masked]), she know
quite a lot about computations of heavy elements. Of course,
DFT with relativistic pseudo potentials can be used for small
clusters to compare with a lower level theory performance.

Cheers,

Anatoli

--
******************************************************************

Anatoli A. Korkin, Ph.D         Predictive Engineering Laboratory
Computational Chemist           Embedded System Technology Laboratories

Motorola Inc., MD M360          Tel:    (602) 655-3171
2200 W. Broadway Road           Fax:    (602) 655-5013
Mesa AZ 85202                   E.mail: [email-masked]
                                        
******************************************************************

#2

Dear Irena,

for extended-Hueckel calculations see BICON-CEDiT,
http://iacrs1.unibe.ch/ . It includes a two-body repulsive term.

Martin

--
Dr. Martin Braendle
Lab. fuer Anorg. Chemie                           Tel. (+41) 1/ 632 2894
ETH Zentrum CAB B17                               Fax  (+41) 1/ 632 1149
Universitaetstr. 6                    E-mail [email-masked]
CH-8092 Zuerich        http://www.inorg.chem.ethz.ch/group/braendle.html

 I asked Dr. Martin Brandle to answer on an additional question: "Are
the BICON-CEDiT programs applicable for the ionic systems calculations
too?"

On the base of his answer with some explanations and advices, and after
reading of program BICON-CEDiT manual, I believe that the program will
be usefull for my problem solution. 

#3

 Dear Irena,

 I have some experience with molecular calculations of actinide
compounds, and we have written a review on the topic (to appear in J.
Comp. Chem.,
 1999: I can send you a copy of the galley proof). I have, however, no
 experience with surfaces.

 Best regards, Georg Schreckenbach

 P.S. Please summarize!

 --
 ==============================================================
 Dr. Georg Schreckenbach           Tel:     (USA)-505-667 7605
 Theoretical Chemistry T-12        FAX:     (USA)-505-665 3909
 M.S. B268, Los Alamos National      E-mail:  [email-masked]
 Laboratory, Los Alamos, New Mexico, 87545, USA
 Internet:    http://www.t12.lanl.gov/~schrecke/
 =========================================================

-- 
Dr. Faina Dubnikova, 
Department of Physical Chemistry 
The Hebrew University, Givat-Ram 
Campus, 91904 Jerusalem, Israel
Office phone: (+972)-2-6585306
Home phone:   (+972)-2-6419460
email:mailto:[email-masked]