A direct coupled cluster algorithm for massively parallel computers

  title={A direct coupled cluster algorithm for massively parallel computers},
  author={Alistair P. Rendel},
  • Alistair P. Rendel
  • Published 1996
A closed-shell coupled cluster program specially designed to run efficiently on massively parallel computers is presented. The input/output bottleneck present in an earlier implementation has been circumvented by solving the coupled cluster equations in a direct manner. Sample calculations on glycine, cytosine and serine have been run on the CRAY T3D and T3E. The results show good scalability up to 256 processors. 


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