Skip navigation
Skip navigation

Performance of gradient-corrected and hybrid density functional theory: role of the underlying local density approximation and the gradient correction

Chan, Bun; Gill, Peter; Radom, Leo

Description

We have analyzed the performance of several widely used density functional theory procedures, namely B-P86, B-PW91, B-LYP, B3-P86, B3-PW91, and B3-LYP, for the E3 set of thermochemical properties. Each of these procedures employs a local density approximation (LDA) functional and a gradient correction for the correlation energy. We find that the VWN3 LDA functional in B-P86, B-PW91, B3-P86, and B3-PW91 leads to extremely large deviations from benchmark values for heats of formation (as large as...[Show more]

CollectionsANU Research Publications
Date published: 2012
Type: Journal article
URI: http://hdl.handle.net/1885/22625
Source: Journal of Chemical Theory and Computation (JCTC)
DOI: 10.1021/ct300603d

Download

File Description SizeFormat Image
01_Chan_Performance_of_2012.pdf226.56 kBAdobe PDF    Request a copy


Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  23 August 2018/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator