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On the basis set superposition error in supermolecular calculations of interaction-induced electric properties: many-body components
Authors:Bart?omiej Skwara  Wojciech Bartkowiak  Daniel Luiz Da Silva
Institution:1. Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wybrze?e Wyspiańskiego 27, 50-370, Wroc?aw, Poland
2. Instituto de Física de S?o Carlos, Universidade de S?o Paulo, Caixa Postal 369, S?o Carlos, SP, 13560-970, Brazil
Abstract: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 function counterpoise (SSFC) and TB methods have been employed in order to obtain the incremental optical components of linear hydrogen fluoride clusters (HF)n, where n = {3,4}. Following Mierzwicki and Latajka, who have performed similar calculations for the interaction energy, we compare those three methods of eliminating BSSE using several Dunning’s correlation consistent basis sets.
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