Journal or Book Title
Journal of Physical Chemistry A
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 speedups, parallel efficiencies, and percentage parallelism for these calculations are reported.
American Chemical Society
Aikens, Christine Marie and Gordon, Mark S., "Parallel Unrestricted MP2 Analytic Gradients Using the Distributed Data Interface" (2004). Chemistry Publications. 448.