GAMESS-US¶
The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package.
Policy¶
GAMESS-US is available to users at HPC2N, under the condition that published work include a citation of the program.
Citations
You can find how to cite GAMESS here.
Overview¶
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. Excited states can be computed by CI, EOM, or TD-DFT procedures. 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 infinite order two component scalar relativity corrections, with 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.
More here: https://www.msg.chem.iastate.edu/gamess/capabilities.html.
Usage at HPC2N¶
On HPC2N we have GAMESS-US available as a module.
Loading¶
To use the GAMESS-US module, add it to your environment. You can find versions with
and you can then find how to load a specific version (including prerequisites), with
Running¶
Some documentation can be found under the directory pointed to by EBROOTGAMESSMINUS when the module is loaded.
A script file
exists.
At HPC2N the version specified for the rungms script is not the traditional 00/01 that installations commonly use, instead you must use the full version number (for example 20200930-R2) of the loaded module.
Note
You need to run GAMESS-US in a batchjob. See below for an example.
Here is an example of a SLURM submit script which should work:
#!/bin/bash
#SBATCH -A hpc2nXXXX-YYY
#SBATCH -J my_gamess_job
#SBATCH --output=gamess.%J.out
#SBATCH --error=gamess.%J.err
#SBATCH -n 28
#SBATCH --time=24:00:00
module load iccifort/2020.4.304 impi/2019.9.304
module load GAMESS-US/20200930-R2
rungms <case name> <version-number> <nprocs> > output.out
Submit with
Additional info¶
More information can be found on