Heßelmann A (2011)
Publication Type: Journal article
Publication year: 2011
Book Volume: 134
Article Number: 204107
Journal Issue: 20
DOI: 10.1063/1.3590916
Several random-phase approximation (RPA) correlation methods were compared in third order of perturbation theory. While all of the considered approaches are exact in second order of perturbation theory, it is found that their corresponding third-order correlation energy contributions strongly differ from the exact third-order correlation energy contribution due to missing interactions of the particle-particle$-$hole-hole type. Thus a simple correction method is derived which makes the different RPA methods also exact to third-order of perturbation theory. By studying the reaction energies of 16 chemical reactions for 21 small organic molecules and intermolecular interaction energies of 23 intermolecular complexes comprising weakly bound and hydrogen-bridged systems, it is found that the third-order correlation energy correction considerably improves the accuracy of RPA methods if compared to coupled-cluster singles doubles with perturbative triples as a reference.
APA:
Heßelmann, A. (2011). Third-order corrections to random-phase approximation correlation energies. Journal of Chemical Physics, 134(20). https://dx.doi.org/10.1063/1.3590916
MLA:
Heßelmann, Andreas. "Third-order corrections to random-phase approximation correlation energies." Journal of Chemical Physics 134.20 (2011).
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