Journal
MOLECULAR PHYSICS
Volume 104, Issue 13-14, Pages 2241-2262Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970600693395
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We describe a parallel implementation of symmetry-adapted perturbation theory of intermolecular interactions. Utilizing only sequential BLAS operations on distributed data structures and simplest message-passing calls for inter-process communication, the code is highly portable and runs efficiently on a variety of parallel systems, including the high-end shared- and distributed-memory machines, as well as on Linux clusters. A part of the code is a parallel implementation of the coupled cluster singles and doubles method, which has been shown to scale efficiently on as many as 64 processors.
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