GAMESS-UK

Policy

GAMESS-UK is available to users at HPC2N under the condition that published work include citation of the program (further details).

General

GAMESS-UK is the general purpose ab initio molecular electronic structure program for performing SCF-, DFT- and MCSCF-gradient calculations, together with a variety of techniques for post Hartree Fock calculations.

Description

Computing for Science (CFS), under licence from the UK's Coucil for the Central Laboratories of the Research Councils (CCLRC) is responsble for co-ordinating the on-going support and development of GAMESS-UK.

GAMESS-UK is a program for ab initio molecular quantum chemistry. The original code split in 1981 into GAMESS (US) and GAMESS (UK) variants, which now differ significantly. Many of the early developments in the UK version arose from the earlier UK based ATMOL program, which, unlike GAMESS, lacked analytical gradients for geometry optimisation.

GAMESS (UK) can perform a number of general computational chemistry calculations, including Hartree-Fock, Møller-Plesset perturbation theory (MP2 & MP3), Coupled cluster (CCSD & CCSD(T)), Density functional theory (DFT), configuration interaction (CI), and other advanced electronic structure methods. Calculation of Valence Bond wave functions are possible by the TURTLE code, due to J.H. van Lenthe.

Availability

On HPC2N we have GAMESS-UK available on Akka.

Usage at HPC2N

To use the gromacs module, add it to your environment:

module add gamess-uk

For example, to run the provided exam31 test example use the following in your submit file:

cd $PBS_O_WORKDIR

gamess < exam31