Journal article

On the Inclusion of Post-MP2 Contributions to Double-Hybrid Density Functionals

Bun Chan, Lars Goerigk, Leo Radom

JOURNAL OF COMPUTATIONAL CHEMISTRY | WILEY | Published : 2016

Abstract

In this study, we explore the effect of supplementing the DuT spin-component-scaled double-hybrid density functional method with post-second-order Møller-Plesset-type theory (MP2) correlation terms. We find that the inclusion of additional MP3 correlation energies has almost no effect on the performance. Further addition of correlation effects from MP4 generally leads to a small improvement in the performance. However, we find that the inclusion of the higher-order perturbative correlation effects does not rectify some major shortcomings of DuT for more challenging systems, and the use of MP4, in fact, leads to a significant deterioration in the performance in some cases. We also find that t..

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University of Melbourne Researchers