Subject: mopac6/NT

From: Andreas Goeller <[email-masked]>
Date: Tue, 04 May 1999 10:46:31 +0200

Dear CCLers,

does anybody have a free MOPAC6 version, which

1) run on Intel/WinNT
2) does optimization AND force (mopac 6/NBO does not)
3) writes graph-files (I get fileio-errors)

and perhaps also

4) CIS and CISD (not only CI)
5) NBO analysis
6) ESP
7) FF hyperpolarizabilities

Points 1-3 should at least be fulfilled. The only version I got which
writes graph-files run on Win95.
I need the program for a student course and would be glad for any hints.
-- 
                                Andreas Goeller

---------------------------------------------------------------
   Dr. Andreas Goeller       Institut fuer Physikalische Chemie
                               Friedrich-Schiller-Universitaet
                                       Lessingstr. 10
phone: +49(0)-3641-948352               D-07743 Jena
  fax: +49(0)-3641-948302 (secretary)     Germany
email: [email-masked]
http://www.uni-jena.de/chemie/photo/goeller/goeller.html
---------------------------------------------------------------
   Dr. Andreas Goeller   ehemals Computer Chemie Centrum

email: [email-masked]
http://www.organik.uni-erlangen.de/clark/goeller/goeller.html
---------------------------------------------------------------

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From: [email-masked]
Date: Tue, 04 May 1999 09:54:03 -0500

MOPAC_2000 will do all that you ask, and on large systems.  I have easily run a
Lipase molecule (4100 atoms) in parallel under MPI on SGI O2K and an PC/NT cluster,
also with MPI.  MOPAC_2000 code is distributed by (yes!) Schroedinger, Inc.
([email-masked])

John McKelvey

Andreas Goeller wrote:

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From: "Serguei Patchkovskii" <[email-masked]>
Date: Tue, 4 May 99 9:28:32 MDT

Hi,

> does anybody have a free MOPAC6 version, which

Unless for some reason you insist on Mopac6, you are welcome
to try extended DOS executable (it should run Ok in a DOS box
of WNT) of Mopac7 either at:

ftp://ftp.ccl.net/pub/chemistry/software/MS-DOS/mopac_for_dos/mopac7/

or at:

http://www.cobalt.chem.ucalgary.ca/ps/hobby/mopac7/

Due to the way it was ported to DOS/Windows, this version
will be limited to only a handful of atoms under WNT, but
it should be enough for an undergrad course. If you wish,
you can even have a (DOS, but will run in a DOS box, too)
GUI to go with it, see:

http://www.cobalt.chem.ucalgary.ca/ps/moldemo/

Regards,

/Serge.P

-- 
home page: http://www.cobalt.chem.ucalgary.ca/ps/