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High Performance Software

GAMESS

General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package. GAMESS is maintained by the members of the Gordon research group at Iowa State University. GAMESS is a program for ab initio molecular quantum chemistry. Briefly, 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. Nuclear gradients are available for automatic geometry optimization, transition state searches, or reaction path following. Computation of the energy hessian permits prediction of vibrational frequencies, with IR or Raman intensities. Solvent effects may be modeled by the discrete Effective Fragment Potentials or continuum models such as the Polarizable Continuum Model. Numerous relativistic computations are available, including third-order Douglas-Kroll scalar corrections and various spin-orbit coupling options. The Fragment Molecular Orbital method permits use of many of these sophisticated treatments on very large systems, by dividing the computation into small fragments.

GAMESS is not included in the default user path, but is available in the /app/unsupported/gamess directory.

Tinker is also available but is not provided in the default version.