Issue 45, 2011
From the journal:

Physical Chemistry Chemical Physics

DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections†

Sebastian Kozuch*a  and  Jan M. L. Martin*ab  

* Corresponding authors

a Department of Organic Chemistry, Weizmann Institute of Science, IL-76100 Rechovot, Israel
E-mail: sebastian.kozuch@weizmann.ac.il

b Center for Advanced Scientific Computing and Modeling (CASCAM), Department of Chemistry, University of North Texas, Denton, TX 76203-5017, USA
E-mail: gershom@unt.edu

Abstract

Spin-component scaled double hybrids including dispersion correction were optimized for many exchange and correlation functionals. Even DSD-LDA performs surprisingly well. DSD-PBEP86 emerged as a very accurate and robust method, approaching the accuracy of composite ab initio methods at a fraction of their computational cost.

Graphical abstract: DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

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Article information

DOI
https://doi.org/10.1039/C1CP22592H
Article type
Communication
Submitted
11 Aug 2011
Accepted
27 Sep 2011
First published
12 Oct 2011

Phys. Chem. Chem. Phys., 2011,13, 20104-20107

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DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

S. Kozuch and J. M. L. Martin, Phys. Chem. Chem. Phys., 2011, 13, 20104 DOI: 10.1039/C1CP22592H

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