Computational Resources

Hardware Resources

Our main cluster consists of quad-cpu computing nodes. Each node is typically equipped with dual-core Opteron processors (yielding 8-core configurations) and 16 GB of shared memory. The data storage capacity of the cluster exceeds 1 TB and is fully redundant. A dedicated Gb MPI channel and the SCore parallel computing environment allow for low-latency inter-node communications and highly efficient parallel execution of optimised software.

The group has access to the Oxford Supercomputing Centre (OSC) , National Service for Computational Chemistry Software (NSCCS), and other available high performance computing resources in the UK include CSAR, EPCC and HPCx.

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Software Resources

Computational chemistry programs installed on local computers include:

Gaussian, ADF, TURBOMOLE, ORCA, GAMESS-UK, NWChem, GAMESS (US), MPQC, Dirac, Dalton, CASTEP, ATK and VNL , Jaguar, SIESTA, SMEAGOL etc.

Other software for analysis of results: AIM 2000, AIMPAC, Xaim, AOMix, etc.