Many-Body Energy Decomposition with Basis Set Superposition Error Corrections

Mayer, István and Bakó, Imre (2017) Many-Body Energy Decomposition with Basis Set Superposition Error Corrections. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13 (5). pp. 1883-1886. ISSN 1549-9618

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Abstract

The problem of performing many-body decompositions of energy is considered in the case when BSSE corrections are also performed. It is discussed that the two different schemes that have been proposed go back to the two different interpretations of the original Boys-Bernardi counterpoise correction scheme. It is argued that from the physical point of view the "hierarchical" scheme of Valiron and Mayer should be preferred and not the scheme recently discussed by Ouyang and Bettens, because it permits the energy of the individual monomers and all the two-body, three-body, etc. energy components to be free of unphysical dependence on the arrangement (basis functions) of other subsystems in the cluster.

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