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Molecular orbital calculations

  1. Dec 29, 2005 #1

    I need to calculate and visualize molecular orbitals (HOMOs) of few simple organic molecules (may be using DFT method). The molecules are positivly charged.
    Can anybody please help me with this calculations?
  2. jcsd
  3. Feb 11, 2006 #2


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    Hi gtg194, if you still need help with this could you elaborate a bit on the specifics of your problem and what you're aiming at (are you working on "just" a tutorial or something a bit larger scale, what kind of resources you've available for the computations etc.)?
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