DOI: 10.1063/1.1485723. Assessment of the Handy–Cohen optimized exchange density functional for organic reactions

Assessment of the Handy–Cohen optimized exchange density functional for organic reactions

10.1063/1.1485723

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We have investigated the performance of the new optimized exchange functional (OPTX) developed by Handy and Cohen [Mol. Phys. 99, 403 (2001)] for predicting geometries, heats of reaction, and barrier heights for twelve organic reactions (six closed-shell and six radical). OPTX has been used in conjunction with, among others, the well-known Lee–Yang–Parr (LYP) correlational functional to form two new functionals, OLYP and O3LYP. These are similar to the well-established BLYP and B3LYP functionals, respectively, with OPTX replacing the standard Becke exchange functional, B88. Our results strongly support claims made by their developers that OLYP is superior to BLYP, and essentially renders it obsolete. The computed OLYP heats of reaction, barrier heights, and even molecular geometries (with larger basis sets), are comparable with, if not better than, the corresponding B3LYP values. The O3LYP functional is overall better than B3LYP, albeit not by much. Both OLYP and O3LYP are among the best functionals currently available; the performance of OLYP in particular is noteworthy given that this functional includes no exact exchange.

Bibliography

Baker, J., & Pulay, P. (2002). Assessment of the HandyâCohen optimized exchange density functional for organic reactions. The Journal of Chemical Physics, 117(4), 1441â1449.

Authors 2

Jon Baker (first)
Peter Pulay (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 28, 2002, 6:05 p.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 2:21 p.m.)
Indexed	3 days, 7 hours ago (Aug. 31, 2025, 7:21 p.m.)
Issued	23 years, 1 month ago (July 22, 2002)
Published	23 years, 1 month ago (July 22, 2002)
Published Print	23 years, 1 month ago (July 22, 2002)

Funders 0

None

BibTeX

@article{Baker_2002, title={Assessment of the Handy–Cohen optimized exchange density functional for organic reactions}, volume={117}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1485723}, DOI={10.1063/1.1485723}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Baker, Jon and Pulay, Peter}, year={2002}, month=jul, pages={1441–1449} }

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