Subject: RES: Semi empirical parameterisation for Transition elements

From: Alfredo Mayall Simas <[email-masked]>
Date: Tue, 25 Apr 2000 11:33:52 -0300

Dear Yu,

Please consider using our Sparkle model which is a simple and very cost
effective way of determining the geometries of metal complexes.
Our model was introduced in 1994 ("Sparkle model for the quantum chemical
AM1 calculation of europium complexes", Chem. Phys. Lett., 227(3) 349-353,
1994) for the purpose of obtaining geometries of lanthanide complexes. At
the time we observed it could also be used to determine the geometries of d
element complexes as well. Since then it has been used for determining not
only geometries, but also electronic spectra, for the design of luminescent
complexes, etc.
Cundari and Saunders have also extended it to other elements.
More recently, Puchta and Hommes showed that it could be used for gallium,
iron
and lead complexes as well [J. Mol. Model. 6(2) 126-132, 2000].
The title of their paper is suggestive:
"Exploring {2}-metallacryptands and {2}-metallacryptates with quantum
chemical methods - When (not only) computer chemists' dreams come true"

We are also in the proces of creating a site explaining how to use our
sparkle model. Although it is still in construction it may be of some help.

http://sites.netscape.net/SparkleMetals

Sincerely,
Alfredo Mayall Simas
DQF/CCEN
Universidade Federal de Pernambuco
Recife, PE, Brazil

-----Mensagem original-----
De: Computational Chemistry List [mailto:[email-masked]]Em
nome de [email-masked]
Enviada em: Quarta-feira, 19 de Abril de 2000 20:32
Para: [email-masked]
Cc: [email-masked]
Assunto: CCL:Semi empirical parameterisation for Transition elements

On Apr 19,  2:45pm, [email-masked] wrote:
> Subject: CCL:Semi empirical parameterisation for Transition elements
> Hi there all,
>
> I am interested in modelling some transition metal complexes using
> MOPAC2000, however the parameter set for these elements is pretty meagre.
> Are there any resources for these semi-empirical parameters as there are
> for the basis sets (as in the PNL database). If not is there anyone who
has
> parameters who would be willing to let them "go public".
> Will summarise any responses for the list.
>
> Scott Owens
> [email-masked]

We, Wavefunction, do have semiempirical parameters covering almost all
transition metels, and anybody can download them from our ftp side
(ftp.wavefun.com). But I don't know whether our parameters match the methods
used in MOPAC2000. If it doesn't, our SPARTAN series would be a natural
choice.

Jianguo Yu

--
+-----------------------+------------------+-------------------------+
|Jianguo Yu, Ph.D.      |  ______________  | E-Mail: [email-masked]  |
|Computational Chemist  |  \  _________ /  | Phone:  (949)955-2120   |
|Wavefunction Inc.      |   \ \\\\\\\\/    | Fax:    (949)955-2118   |
|18401 Von Karman       |    \ \\\\\/      | "The doctrines observe  |
|Suite 370              |     \ \\/        |  nature"                |
|Irvine, CA 92612       |      \/          |   Lao-tzu (604-531 B.C.)|
+----------------------http://www.wavefun.com------------------------+

-= This is automatically added to each message by mailing script =-
[email-masked] -- To Everybody    |   [email-masked] -- To
Admins
[email-masked] -- HELP CHEMISTRY or HELP SEARCH
[email-masked] -- archive search    |    Gopher: gopher.ccl.net 70
Ftp: ftp.ccl.net  |  WWW: http://www.ccl.net/chemistry/   | Jan: [email-masked]