On the basis set superposition error in supermolecular calculations of interaction-induced electric properties: many-body components
作者： Bartłomiej Skwara , Wojciech Bartkowiak , Daniel Luiz Da Silva
DOI: 10.1007/S00214-008-0492-X
关键词: Interaction energy 、 Counterpoise 、 Hydrogen fluoride 、 Molecular physics 、 Computational chemistry 、 Chemistry 、 Function (mathematics) 、 Electric properties 、 Order (ring theory) 、 Basis (linear algebra) 、 Basis set superposition error
摘要: In the present paper we analyze basis set superposition error (BSSE) removal methods from many-body components of interaction-induced electric properties. The Valiron–Mayer function counterpoise (VMFC), site–site (SSFC) and TB have been employed in order to obtain incremental optical linear hydrogen fluoride clusters (HF)n, where n = {3,4}. Following Mierzwicki Latajka, who performed similar calculations for interaction energy, compare those three eliminating BSSE using several Dunning’s correlation consistent sets.
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