Campus Units
Chemistry
Document Type
Article
Publication Version
Published Version
Publication Date
2-2004
Journal or Book Title
Journal of Physical Chemistry A
Volume
108
Issue
15
First Page
3103
Last Page
3110
DOI
10.1021/jp031142t
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 speedups, parallel efficiencies, and percentage parallelism for these calculations are reported.
Copyright Owner
American Chemical Society
Copyright Date
2004
Language
en
File Format
application/pdf
Recommended Citation
Aikens, Christine Marie and Gordon, Mark S., "Parallel Unrestricted MP2 Analytic Gradients Using the Distributed Data Interface" (2004). Chemistry Publications. 448.
https://lib.dr.iastate.edu/chem_pubs/448
Comments
Reprinted (adapted) with permission from Journal of Physical Chemistry A 108 (2004): 3103, doi:10.1021/jp031142t. Copyright 2004 American Chemical Society.