[edit] GAMESS on the ITS Pilot Cluster

GAMESS (General Atomic and Molecular Electronic Structure System) is a program for ab initio molecular quantum chemistry. GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include Configuration Interaction, second order Perturbation Theory, and Coupled-Cluster approaches, as well as the Density Functional Theory approximation. A variety of molecular properties, ranging from simple dipole moments to frequency dependent hyperpolarizabilities may be computed. Many basis sets are stored internally, together with effective core potentials, so all elements up to Radon may be included in molecules. Most computations can be performed using direct techniques, or in parallel on appropriate hardware. Version 27-JUN-2005 is available on the cluster.

For a detailed description of the program, see "General Atomic and Molecular Electronic Structure System" M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon, J.H.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, S.Su, T.L.Windus, M.Dupuis, J.A.Montgomery. J. Comput. Chem., 14, 1347-1363(1993).

To use GAMESS on the pilot cluster, you need to give the following command to the shell to load the gamess module:

   module load gamess

General documentation on using GAMESS is available at http://www.msg.ameslab.gov/GAMESS/doc.menu.html.

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