Issue 39, 2006
From the journal:

Physical Chemistry Chemical Physics

Influence of Coulomb-attenuation on exchange–correlation functional quality

Michael J. G. Peach,a   Aron J. Cohenb  and  David J. Tozer*a  

* Corresponding authors

a Department of Chemistry, University of Durham, South Road, Durham, UK
E-mail: D.J.Tozer@Durham.ac.uk
Fax: 0191 384 4737

b Department of Chemistry, Duke University, Durham, North Carolina, USA

Abstract

The dependence of functional quality on the attenuation parameters—which control the limiting (r12 → 0, ∞) values and the rate of attenuation—is investigated for a Coulomb-attenuated exchange–correlation functional. For the attenuation and functional form considered, satisfaction of an exact long-range condition is detrimental for properties such as atomisation energies and bond lengths, but does improve classical reaction barriers and small molecule electronic excitation energies. The functionals considered can provide high quality valence, Rydberg, intramolecular and asymptotic intermolecular charge transfer (CT) excitations, but none are able to provide a simultaneously optimal description of all classes; CT excitations are not necessarily improved compared to those from conventional functionals. The study highlights the need for further development of Coulomb-attenuated functionals.

Graphical abstract: Influence of Coulomb-attenuation on exchange–correlation functional quality

About
Cited by
Related
Download options Please wait...

Article information

DOI
https://doi.org/10.1039/B608553A
Article type
Paper
Submitted
16 Jun 2006
Accepted
02 Aug 2006
First published
16 Aug 2006

Phys. Chem. Chem. Phys., 2006,8, 4543-4549

Permissions

Request permissions

Influence of Coulomb-attenuation on exchange–correlation functional quality

M. J. G. Peach, A. J. Cohen and D. J. Tozer, Phys. Chem. Chem. Phys., 2006, 8, 4543 DOI: 10.1039/B608553A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements