General information about gamess

The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package. GAMESS is maintained by the members of the Gordon research group at Iowa State University. For more information visit the GAMESS website. See also the GAMESS information in the SNIC knowledge base.

Appropriate citation

It is essential that you read the GAMESS manual thoroughly to properly reference the papers specified in the instructions. All publications using gamess should cite at least the following paper:

@Article{GAMESS,
   author={M.W.Schmidt and K.K.Baldridge and J.A.Boatz and S.T.Elbert and
             M.S.Gordon and J.J.Jensen and S.Koseki and N.Matsunaga and
             K.A.Nguyen and S.Su and T.L.Windus and M.Dupuis and J.A.Montgomery},
   journal={J.~Comput.~Chem.},
   volume=14,
   pages={1347},
   year=1993,
   comment={The GAMESS program}}

Performance optimization

It is highly recommended to use:

$SCF DIRSCF=.TRUE. $END

The default value of DIRSCF=.FALSE. causes integrals to be written to disk for later use and considerably (negatively) affects the performance of the file system and of your calculation.

Disclaimer

PDC takes no responsibility for the correctness of results produced with the binaries. Always evaluate the binaries against known results for the systems and properties you are investigating before using the binaries for production jobs.

Installed software

Cluster	How to use	How to build
Dardel	2021R2	2021R2