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GAMESS

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General Description

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.

Basic Usage

The following is an example of a script to submit your job:

  #!/bin/csh
  #$ -pe smp 4
  #$ -q long
  #$ -M AFS_ID@nd.edu
  #$ -N gamess

  module load gamess

  # Change file.inp to your gamess input file.
  rungms file.inp $NSLOTS > file.log




In GAMESS, one can also choose the location to store the scratch files that are used by GAMESS to perform the calculations. In order to do this, you need to set in your submission script the SCR and USERSCR environment variables to the directory you would like to use to store the scratch files. This is done by doing the following in your submission script before the execution of rungms:

setenv SCR $YOUR_SCR_PATH

setenv USERSCR $YOUR_USERSCR_PATH

NOTE: The command above is if you are using CShell for your script. If you are using Bash, the command is different. Also, the directories for SCR and USERSCR can be the same directories.

Useful Options

A detailed description of GAMESS 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.

Further information

See the official website here: GAMESS