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.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 108 (2004): 3103, doi:10.1021/jp031142t. Copyright 2004 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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