Parallel Unrestricted MP 2 Analytic Gradients Using the Distributed Data Interface

Abstract

A scalable distributed-data parallel analytic gradient algorithm for unrestricted second-order Møller−Plesset perturbation theory is presented. Features of the implementation using the Distributed Data Interface are discussed in detail. Benchmark timing calculations on a parallel cluster system are presented for a variety of gold cluster molecules. The… (More)

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