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.