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.

Sample scripts for GAMESS use are available in directory /opt/packages/examples/gamess on Bridges-2.

Documentation

•  GAMESS home

Usage

To see what versions of GAMESS are available, the default version if there is more than one, and some help,  type

module spider gamess

To see what other modules are needed, what commands are available and how to get additional help type

module help gamess

Include  commands like these in your job script or type them in an interactive session.

• Load the GAMESS module:

  module load gamess

  Be sure you also load any other modules needed, as listed by the module help gamess command.

• Move to your $PROJECT directory. GAMESS writes very large files, and there is not likely to be enough room in your home directory.

  cd $PROJECT

• Execute the rungms script to run the job.

  rungms input-file 01 $SLURM_NPROCS  > output file