Re: CCL:W:gOpenMol and Gamess MO plotting



Hi!
 the cube option is supported only by the PC GAMESS, not GAMESS (US).
 Best regards,
 Alex Granovsky
 ----- Original Message -----
 From: "Brian Salter-Duke" <b_duke*at*octa4.net.au>
 To: <chemistry*at*ccl.net>
 Sent: Tuesday, June 07, 2005 2:59 AM
 Subject: CCL:W:gOpenMol and Gamess MO plotting
 > On Mon, Jun 06, 2005 at 10:19:15AM +0200, Fco. Javier Modrego wrote:
 > > At 01:11 -0400 3/6/05, Gustavo, , Mercier wrote:
 > > >Hi!
 > > >
 > > >I am interested in plotting MO's computed using GAMESS-US. I've
 > > >tried several programs with limited succes (molden, molekel,
 > > >orbdraw) and now I am trying gOpenMol.
 > > >
 > > >Looking at the manual etc I need to generate a cube file that will
 > > >be converted to the plt format read by gOpenMol using a plugin.
 > > >However, it is not clear to me how to generate the cube file using
 > > >GAMESS-US.
 > >
 > > Look at the keyword PLTORB in the $CONTRL section of the Gamess'
 > > manual, then as stated in the gOpenMol pages, use Gamess2plt to
 > > convert a Gamess "cube" PUNCH file to a plt file. Otherwise
 if you
 > > can use a Mac , the program MacMolPlt is the easiest way of doing
 > > what you need.
 >
 > I thought that PLTORB and cube were completely different. PLTORB gives a
 > 2-dimensional grid but this is calculated in the pltorb graphics program
 > > from the data in the PUNCH file. A cube file contains the values in a
 > 3-dimension grid that can indeed be translated into a plt file for
 > gOpenMol. I do not see how PLTORB in $CONTRL can give you anything that
 > can be used by gOpenMol. Am I confused?
 > >
 > > I hope this can help you,
 > >
 > >  Dr. F.J. Modrego
 > >  Department of Inorganic Chemistry
 > >  Facultad de Ciencias
 > >  University of Zaragoza
 > >  50009 ZARAGOZA
 > >  SPAIN
 > >  Tel <34>-976-762288
 > >  Fax <34>-976-761187
 > >  E-mail:  modrego*at*unizar.es
 > >
 > >
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 > >
 >
 > --
 >            Brian Salter-Duke (Brian Duke) b_duke*at*octa4.net.au
 >         Post: 626 Melbourne Road, Spotswood, Vic 3015, Australia.
 >    Phone: 03-93992847. Web: http://members.iinet.net.au/~linden1/brian/
 > Honorary Researcher, Chemistry, Melbourne Univ, & Med. Chem., Monash
 Univ.
 >
 >
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