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High-performance computing

We have access to excellent high-performance computing facilities for theoretical chemistry studies.

Theoretical modelling is now an essential discipline, and work in this area underpins many aspects of our research, from understanding the most fundamental aspects of electronic structure, elucidating complex reaction mechanisms to helping develop the next generation of functional materials. We have extensive hardware and software capabilities.

Equipment and software

  • Access to the University ARCCA service which provides a 3000-core cluster facility
  • Access to HPC Wales (14000 cores)
  • Access to national services such as Archer
  • Dedicated stereographic visualisation cinema
  • Full range of chemistry software (Molpro, Gaussian, VASP, Gromacs, Siesta, Amber, CPMD, NWChem), and dedicated software support