Subject: Re: CCL:MNDO90

From: [email-masked]
Date: Mon, 13 Feb 1995 09:49:00 -0500

> Who does one contact to buy MNDO90?
>
> Dave Ewing
> John Carroll University
> [email-masked]

I believe the latest version is MNDO93 and it's being distributed by Cray 
though, I belive, Molecular Simmulations had a distribution agreement with 
Cray for a short while.  If I recall correctly, versions are available for 
Cray (naturally, and highly optimized), SGI and possibly IBM AIX but I don't 
know if it has been parallelized for SGI and IBM.  Apparently, MNDOxx 
software/algorithm development is also ongoing as part of an EEC ESPRIT 
program (academic/government/industry consortium).

Maybe Walter Thiel will get wind of this message and offer a brief update 
since, to my knowledge, he has only published MNDO(d) parameters for the 
halogens though more elements are supposedly included in MNDO93.

Depending on your interests and need for semiempirical programs, you might 
also consider:

Program(s)               Contact
MOPAC93/MOPAC V 7.0      QCPE           [email-masked] 
GEOMOS                   QCPE
ZINDO                    Biosym         contact local supplier/rep.
Spartan                  Wavefunction   [email-masked]

Can anyone offer commentary/comparison of the semiempircal methods implemented 
in these programs?

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| Karl F. Moschner, Ph. D.                                              | 
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