Subject: NDDO - for d elements: Sparkles

From: Alfredo Mayall Simas <[email-masked]>
Date: Mon, 27 Mar 2000 14:45:42 -0300

On Mar 25,  5:14pm, Alexander Shchepalov wrote:
Subject: CCL:NDDO for d-elements

Dear CCL's,

I'm looking for semi-empirical software for calculations molecules with
d-elements in NDDO aproximation.

Alexander Shchepalov

University of Nizhnii Novgorod, Russia

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Dear Alexander,

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
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"

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