Using Gamess Editor

Tutorial - Use Gamess Editor & create Gamess input

  1. SEAGrid Desktop Portal → Application Editors → Gamess
  2. Opens, Gamess Input GUI.
  3. Select Molecular Specification → Data

    Image I - Gamess Input GUI
  4. In Molecular Specification window select File → Import →Nanocad

    Image II - Molecular Specification
  5. Opens Nanocad Editor GUI. 
  6. Click 'Clear' and clear the existing default water molecule.
  7. Click Structure → Molecule → InOrganic →Hydrogen-peroxide

    Image III - Importing Molecular Structure

  8. Click select. The molecule will be in Nanocad editor now.

  9. Shift+Click one white ball (H) to remove it.

    Image IV - Hydrogen-peroxide without a H
  10. Click Structure and change the H element to C and click Select. Close the Import Structure window.
  11. Shift + Click closer to where the previous H was removed from.
  12. Shift+ Drag from O (red) to C (gray).
  13. Then click 'Add H' and it adds 3 H to the C.

    Image V - Added H to the C
  14. In Force Field dropdown select UFF.
  15. In Minimize dropdown select Conj.Grad.
  16. In Output/Input Menu select Gamess Input. To the pop-up message 'This will open a Gamess GUI, and the current..........' say Yes.
  17. Opens a Hydrogen-peroxide Molecular Specification. provide a job title, mhp.

    Image VI - Molecular Specification with Hydrogen-peroxide 
  18. Click Done and say yes to the pop-up screen. Opens up Gamess INPUT GUI

    Image V - Gamess Input GUI with Hydrogen-Peroxide 
  19. Select Methods → RHF → MP2
  20. Select Basis sets -->Segmented Contractions → N311
  21. Basis sets -->Supplementary Functions -->NGAUSS = 6, NDFUNC = 1, NPFUNC=1, DIFF SP = TRUE and say Done.

    Image VI - Selecting Supplementary Functions
  22. Runtype -->Gradient → OPTIMIZE, it changes RUNTYP=OPTIMIZE in the input file.

    Image VII - Gamess Input in GUI
  23. Click EXPORT.
  24. Opens Create Experiment window.
  25. Run on Comet in Shared queue.