Issue 36, 2010
From the journal:

Physical Chemistry Chemical Physics

Density functional triple jumping

Jia Deng,a   Andrew T. B. Gilberta  and  Peter M. W. Gill*a  

* Corresponding authors

a Research School of Chemistry, Australian National University, Canberra ACT 0200, Australia
E-mail: peter.gill@anu.edu.au
Tel: 612 6125 4258

Abstract

We propose a density functional perturbative scheme to approximate the energy of a high-level DFT calculation at a significantly reduced cost. Our approach involves performing a primary SCF calculation using a crude functional, basis set and quadrature grid, followed by a single step using a more sophisticated secondary functional, basis and grid. Unlike the earlier dual-level DFT approach of Nakajima and Hirao, we use Roothaan diagonalization instead of perturbation theory to incorporate the effects of the secondary basis set. We show that energies at the popular B3LYP/6-311+G(3df,2p)/(75,302) level can be accurately estimated from primary calculations at the relatively economical BLYP/6-31G(d)/SG-0 level.

Graphical abstract: Density functional triple jumping

About
Cited by
Related
Download options Please wait...

Article information

DOI
https://doi.org/10.1039/C0CP00242A
Article type
Paper
Submitted
16 Apr 2010
Accepted
19 Jun 2010
First published
07 Jul 2010

Phys. Chem. Chem. Phys., 2010,12, 10759-10765

Permissions

Request permissions

Density functional triple jumping

J. Deng, A. T. B. Gilbert and P. M. W. Gill, Phys. Chem. Chem. Phys., 2010, 12, 10759 DOI: 10.1039/C0CP00242A

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