A parallel second-order Møller-Plesset gradient

Graham D. Fletcher, Alistair P. Rendell, Paul Sherwood

Research output: Contribution to journalArticle

69 Citations (Scopus)

Abstract

A second order Møller-Plesset (MP2) energy gradient algorithm for distributed memory parallel computers is described. A direct approach is used in that integrals are recalculated as required, but the degree of recalculation is minimized by exploiting the large global memory typically available on parallel machines. Results, obtained using up to 256 processors of the Cray T3D show very good scalability, with over 99·5% parallelism.

Original languageEnglish
Pages (from-to)431-438
Number of pages8
JournalMolecular Physics
Volume91
Issue number3
DOIs
Publication statusPublished - 1997
Externally publishedYes

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