RSS Feed 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: pople and Big Ben.
Pople version April 2008 (R3)
Set up a job to do the following:
- Load the gamess module
module load gamess
- Execute the rungms script to run the job.
rungms 'input-file' 00 'number of cores' > 'output file'
Example job
This example is RHF geometry optimization of CH2. Example files include:
Big Ben version 2.2007
Set up a job to do the following:
- load the gamess module
module load gamess
- Execute the rungms script to run the job.
rungms CRAYARGS input-file output-file
CRAYARGS can be any argument to yod, e.g., -shmem=32M. (See 'man yod' on BigBen for more information.)
Note: this version of GAMESS utilizes Cray's shmem library to enhance performance and provide complete functionality. Be careful to set the -shmem variable to sufficient memory. If no -shmem argument is supplied via CRAYARGS, then a default of 16 MB is used.
Example job
This example is RHF geometry optimization of CH2. Example files include: