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Using GAMESS-UK from the GUI

Loading or Building a molecule

If you have a molecule in one of the supported formats (e.g. xyz, pdb, xml) you can read it in using the Open option on the file menu.

Alternatively, you can use the molecular editing capabilities, bearing in mind these are quite primitive at the moment. Pick New Molecule from the File menu. The new molecule is a single carbon atom with 4 dummy X atoms attached. These can be used to build up the structure, using the tools on the Editing Tools panel. In general, select an atom with a left-mouse click (you should see a yellow marker appear next to the atom) and then pick the operation you require. Typically you will need to change the atom type of the X atom, select a hybridisation state, and then select one of the new X atoms which will appear. To unselect an atoms, either click on them a second time with the left mouse button, or unselect all by clicking left mouse on an empty part of the screen.

If you have any dummy (X) atoms when you have finished, be sure to either delete them or convert them to real atom types before continuing (there is an All X->H option to convert them all to hydrogen).

Once a structure is available, you can open a GAMESS-UK calculation using the Compute menu.

It is recommended that you use the sto3g basis set for interactive testing as it will give the fastest computations.

If you would like to recover orbitals or vibrational frequencies click the relevant buttons on the Properties page.

The molecule page can be used to change the charge and spin state of the system. Probably the SCF and Directives menus will not need any changes.

Hit Run under the Calc menu to run the job. A job manager window should pop up, with the status of the job. If this does not happen, check the window in which you started the GUI for error messages.

A dialog box will pop up when the job completes, indicating which results have been recovered. The molecular structure from the job will replace the one in the GUI window.. you won't see a change unless you have performed a geometry optimisation run.

You can pick "Output" from the view menu to see the GAMESS-UK output listing, or you can pick "Input" from the view menu to see the GAMESS-UK input that was generated.

See the visualisation tutorial for information on how to display the results of the calculation.


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For more information about the work of the Computational Chemistry Group please contact Paul Sherwood p.sherwood@dl.ac.uk or Bill Smith w.smith@dl.ac.uk
 
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