GAMESS

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. Analytic 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 numerous spin-orbit coupling options.

Installed on: blacklight.

Blacklight Usage

  1. Create a job script to do the following:
    1. Set up the module command.
    2. Load the gamess module
      module load gamess
    3. Move to your $SCRATCH directory. GAMESS writes very large files, and there is not likely to be enough room in your home directory.
    4. Execute the rungms script to run the job.
      rungms input-file 00 $PBS_NCPUS  > output file
      
  2. Submit the job with the qsub command.
Last Updated on Friday, 27 April 2012 15:03  

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Sample blacklight job

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