Summary free MOPAC



Summary MOPAC for NT:
 I asked for a free MOPAC version running on Win NT with the following
 features:
 > 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
 The following web-pages / collegues offer solutions. Thanks to all. Some
 answers, on the other hand, were not so helpful and are listed at the
 end.
 Point 4 seems not to be implemented at all in the available MOPAC
 versions,
 but I was used to it from the commercial VAMP and AMPAC packages.
 >From the CCL archive, there is source code and a mopac NBO version,
 which
 refuses to do force calcs and topics 3, 4, 6 and I think 7.
 _____________________________________________________________________________
 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
 This version always gave me "not enough memory errors" so I couldn't
 test it.
 _____________________
 Try this one. It should do at least FORCE, ESP and NBO.
 However, ESP is not applicable when FORCE is used...
 This version is limited to 50 heavy and 100 light atoms.
 Use at your own risk :)
 Victor S. Lobanov, PhD
 fullfilled 1, 2, 5, 6, 7 but not 3 and 4.
 ________________________
 There is a version available from Ralph Puchta at CCC Erlangen. It
 fulfills
 1, 2, 3, 7. Please contact
 puchta[ AT ]organik.uni-erlangen.de
 This version includes a sparcle for the element Eu.
         AUTHOR  = "A. V. M. de Andrade, N. B. da Costa Jr., A. M. Simas,
 G.
 F. de Sa",
          TITLE   = "Sparkle model for the quantum chemical AM1
 calculation of
 europium complexes",
          JOURNAL = Chemical Physics Letter,
          YEAR    = 1994,
          VOLUME  = "227",
          PAGES   = "349"}
 _________________________
 _________________
 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.
 (help[ AT ]Schroedinger.com)
 John McKelvey
 ___________________
 Dear Andreas,
 You might be interested in ArgusLab.  It's free and runs
 on Win95/98/NT.
 http://www.seanet.com/~mthompson/ArgusLab/index.htm
 Mark Thompson
 _______________
 Thanks to all who helped me. Now the students have a version which
 does all we need in the course and which they also can use at home.
 _____________________________________________________________________________
 --
                                 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: goeller[ AT ]pc04.chemie.uni-jena.de
 http://www.uni-jena.de/chemie/photo/goeller/goeller.html
 ---------------------------------------------------------------
    Dr. Andreas Goeller   ehemals Computer Chemie Centrum
 email: goeller[ AT ]organik.uni-erlangen.de
 http://www.organik.uni-erlangen.de/clark/goeller/goeller.html
 ---------------------------------------------------------------