Re: 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.