Issue 15, 2011

An alternative approach for the calculation of correlation energy in periodic systems: a hybrid MP2(B3LYP) study of the He–MgO(100) interaction

Abstract

A practical and efficient method for exploiting second order Rayleigh–Schrödinger perturbation theory to approximate the correlation energy contribution to the London dispersion interaction is presented. The correlation energy is estimated as the Møller–Plesset contribution computed using single particle orbitals from hybrid exchange density functional theory as the reference state.

Graphical abstract: An alternative approach for the calculation of correlation energy in periodic systems: a hybrid MP2(B3LYP) study of the He–MgO(100) interaction

Article information

Article type
Communication
Submitted
13 Dec 2010
Accepted
18 Feb 2011
First published
10 Mar 2011

Chem. Commun., 2011,47, 4385-4387

An alternative approach for the calculation of correlation energy in periodic systems: a hybrid MP2(B3LYP) study of the He–MgO(100) interaction

R. Martinez-Casado, G. Mallia and N. M. Harrison, Chem. Commun., 2011, 47, 4385 DOI: 10.1039/C0CC05541G

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