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Date: Tue, 7 Jun 2005 08:29:44 +0930
From: Brian Salter-Duke <b_duke_at_octa4.net.au>
To: chemistry_at_ccl.net
Subject: Re: CCL:W:gOpenMol and Gamess MO plotting
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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.