Welcome to the CAChe Molecular Modeling Tutorials

Department of Chemistry

University of Pittsburgh at Johnstown

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Molecular Orbitals -- II

Task: Generate the MO surfaces of Ammonia

Time: 2 min

Now that we have the electronic information from the MOPAC calculations, we can generate the molecular orbital surfaces.

  1. Open the file with the optimized ammonia molecule. File|Open ""ammonia-PM5"
  2. Select Experiment|New. The experiment box opens
  3. Select:
    1. Property of: Chemical Sample
    2. Property: all molecular orbitals
    3. Using: PM5 geometry with PM5 wavefunction
    4. Click Start.
  4. The calculation window opens.  Information about the progress of the experiment scrolls in the window.  When the calculation is done, it will say "Tabulation complete".
  5. Save the molecule after the calculations are complete.

The last step is visualization.