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Plotting orbitals/density from NWCHEM output

  1. Sep 13, 2010 #1
    Hello all. Does anyone have any experience in viewing the more detailed output from NWCHEM? It's easy for Gaussian or GAMESS where the outputs themselves are inputs for molden or other programs, but for NWCHEM you have to specify in the input file exactly what sort of output you want for the orbitals etc and I can't figure out how to look at things.

    Supposedly once you convert the .cube file you can look at it with gOpenMol, but so far it doesn't seem to be able to do what I want and is difficult to use. There are keywords that you can add in the input file to output the info needed by molden to view the orbitals, but when I try to do this the orbitals don't show up in the viewing menu.

    Does anyone have any advice?
     
  2. jcsd
  3. May 11, 2011 #2
    i use molekel:
    open cube file, then go to surfaces > grid data
    pick the value of the isosurface ("value" i think). if you want to plot +ve and -ve, open the cube file twice and set +ve for one molecule and -ve for the other.
    hope this helps. i don't know about gOpenMol, but I think that requires some configuration of the cube file.
     
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