Campus Units

Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

6-1998

Journal or Book Title

Journal of Chemical Physics

Volume

108

Issue

24

First Page

9959

Last Page

9969

DOI

10.1063/1.476494

Abstract

Density functional theory(DFT) has gained popularity, because it can frequently give accurate energies and geometries. Because evaluating DFT integrals fully analytically is usually impossible, most implementations use numerical quadrature over grid points, which can lead to numerical instabilities. To avoid these instabilities, the Almlöf-Zheng (AZ) grid-free approach was developed. This approach involves application of the resolution of the identity (RI) to evaluate the integrals. The focus of the current work is on the implementation of the AZ approach into the electronic structure code GAMESS, and on the convergence of the resolution of the identity with respect to basis set in the grid-free approach. Both single point energies and gradients are calculated for a variety of functionals and molecules. Conventional atomic basis sets are found to be inadequate for fitting the RI, particularly for gradient corrected functionals. Further work on developing auxiliary basis set approaches is warranted.

Comments

The following article appeared in Journal of Chemical Physics 109 (1998): 9959, and may be found at doi:10.1063/1.476494.

Rights

Copyright 1998 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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