Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

2006

Journal or Book Title

Journal of Chemical Physics

Volume

124

First Page

1

Last Page

14

DOI

10.1063/1.2140688

Abstract

The analytic gradient expression for second-order Z-averaged perturbation theory is revised and its parallel implementation is described in detail. The distributed data interface is used to access molecular-orbital integral arrays stored in distributed memory. The algorithm is designed to maximize the use of local data and reduce communication costs. The iterative solution and the preconditioner used to induce the convergence of the coupled-perturbed Hartree-Fock equations are presented. Several illustrative timing examples are discussed.

Comments

The following article appeared in Journal of Chemical Physics 124 (2006): 014107, and may be found at doi:10.1063/1.2140688.

Rights

Copyright 2006 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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