Many-Body Energy Decomposition with Basis Set Superposition Error Corrections

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 s...

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Veröffentlicht in:	Journal of chemical theory and computation 2017-05, Vol.13 (5), p.1883-1886
Hauptverfasser:	Mayer, István, Bakó, Imre
Format:	Artikel
Sprache:	eng
Schlagworte:	Basis functions Decomposition Dependence Error correction Superposition (mathematics)
Online-Zugang:	Volltext
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