Subject: Zinsdo/S vs Zindo-1

From: "Mills, Nancy S." <[email-masked]>
Date: Tue, 19 Jun 2001 14:37:39 -0500

According to the Gaussian 98 documentation, the version of ZINDO included in
it is ZINDO-1. Most articles from the current literature use ZINDO/S,
usually with Hyperchem. Are the differences between the two versions of
Zindo substantive? 

If there is interest, I will summarize for the net.

Nancy
Nancy Mills, PhD				Phone, (210) 999-7317
Professor	Fax, (210) 999-7569
Department of Chemistry	[email-masked] <mailto:[email-masked]> 
Trinity University
715 Stadium Dr.
San Antonio, TX  78212-7200

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From: "S.I.Gorelsky" <[email-masked]>
Date: Tue, 19 Jun 2001 16:38:43 -0400 (EDT)

> usually with Hyperchem. Are the differences between the two versions of

yes, there are differences. They are mostly in atomic parameters. ZINDO/S
is for spectroscopic simulations (and the method is pretty good at it!).
ZINDO/1 is for geometry optimizations (and the method is not so good,
unfortunately...).

There was a development (see Int. J. Quantum Chemistry, vol.81, 187-201,
2001) by M.C.Zerver group in Florida to fix some problems with ZINDO/1
but I think that the changes have been implemented only in the original
ZINDO program, not in Gaussian 98 or HyperChem.

Regards,

Serge
________________________________________________________________

                       Sergey I. Gorelsky

          Department  of  Chemistry,  York University
          4700 Keele Street, Toronto, Ontario M3J 1P3
          phone: 416-736-2100 ext#77720 and ext#70131
          fax:   416-736-5936

                http://www.chem.yorku.ca/grad/SG/
________________________________________________________________

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From: "S.I.Gorelsky" <[email-masked]>
Date: Tue, 19 Jun 2001 16:44:51 -0400 (EDT)

> usually with Hyperchem. Are the differences between the two versions of

but, in fact, ZINDO in Gaussian 98 is ZINDO/S - the spectroscopic version
(not ZINDO/1)

Serge

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                                     Sergey I. Gorelsky