Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 13, Issue 5, Pages 1883-1886Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.7b00303
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Funding
- Hungarian Scientific Research Fund [OTKA K108721]
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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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