Re: CCL:MNDO90
> Who does one contact to buy MNDO90?
>
> Dave Ewing
> John Carroll University
> ewing.,at,.jcvaxa.jcu.edu
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 qcpe.,at,.ucs.indiana.edu
GEOMOS QCPE
ZINDO Biosym contact local supplier/rep.
Spartan Wavefunction support.,at,.wavefun.com
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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