Summary of GAMESS' Capabilities
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 to be used on very large systems, by dividing the computation into small fragments. Nuclear wavefunctions can also be computed, in VSCF, or with explicit treatment of nuclear orbitals by the NEO code.
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 or model core potentials, so that essentially the entire periodic table can be considered.
Most computations can be performed using direct techniques, or in parallel on appropriate hardware. Graphics programs, particularly the MacMolplt program (for Macintosh, Windows, or Linux desktops), are available for viewing of the final results, and the Avogadro program can assist with preparation of inputs.
A detailed description of the program is available in the following journal articles:
"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).
"Advances in electronic structure theory: GAMESS a decade later" M.S.Gordon, M.W.Schmidt pp. 1167-1189, in "Theory and Applications of Computational Chemistry: the first forty years" C.E.Dykstra, G.Frenking, K.S.Kim, G.E.Scuseria (editors), Elsevier, Amsterdam, 2005.
The chart below summarizes the program's present capabilities for obtaining wavefunctions, applying correlation treatments, and computing derivatives.
SCFTYP= RHF ROHF UHF GVB MCSCF --- ---- --- --- ----- SCF Energy CDpF CDp CDp CDp CDpF SCF analytic gradient CDpF CDp CDp CDp CDpF SCF numerical Hessian CDpF CDp CDp CDp CDp SCF analytic Hessian CDp CDp - CDp Dp MP2 energy CDpF CDp CDp - CDp MP2 gradient CDpF Dp CDp - - CI energy CDp CDp - CDp CDp CI gradient CD - - - - CC energy CDpF CD - - - EOM energy CD - - - - DFT energy CDpF CDp CDp - - DFT gradient CDpF CDp CDp - - TD-DFT energy CDpF - CDp - - TD-DFT gradient CDp - - - - MOPAC energy yes yes yes yes - MOPAC gradient yes yes yes - -
Here:
C=conventional storage of integrals on disk
D=direct AO integral
computation
p=parallel execution
F=Fragment MO compatibility
A more
complete summary of the program capabilities, including all run types and
molecular properties can be found in INTRO.DOC, the first chapter of
the GAMESS documentation.