A direct coupled cluster algorithm for massively parallel computers

Rika Kobayashi, Alistair P. Rendell

Research output: Contribution to journalArticlepeer-review

61 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)1-11
Number of pages11
JournalChemical Physics Letters
Issue number1-2
Publication statusPublished - 31 Jan 1997
Externally publishedYes


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