GAMESS-US is a program for ab initio quantum chemistry. Briefly, GAMESS-US can compute wave functions ranging from RHF, ROHF, UHF, GVB, and MCSCF, with CI and MP2 energy corrections available for some of these. Analytic gradients are available for these SCF functions, for automatic geometry optimization, transition state searches, or reaction path following. Computation of the energy Hessian permits prediction of vibrational frequencies. A variety of molecular properties, ranging from simple dipole moments to frequency dependent hyperpolarizabilities may be computed. Many basis sets are stored internally, and together with effective core potentials, all elements up to Radon may be included in molecules. Several graphics programs are available for viewing of the final results. Many of the computational functions can be performed using direct techniques, or in parallel on appropriate hardware.
GAMESS-US is distributed from the AMES lab, Iowa State University, USA.
List of available versions installed on gadi:
Access to the Gamess-US software is open to anybody, but use of GAMESS-US implies that the user agrees to the license conditions stated on the developer's web-site.
All results obtained with GAMESS-US to be published in the scientific literature should provide a reference to the program from the article 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.J.Su, T.L.Windus, M.Dupuis, J.A.Montgomery J. Comput. Chem. 14, 1347-1363 (1993). Using specific methods included in GAMESS may require citing additional articles, as described in the manual.