Theoretical Chemistry Accounts

, Volume 122, Issue 3–4, pp 127–136 | Cite as

On the basis set superposition error in supermolecular calculations of interaction-induced electric properties: many-body components

  • Bartłomiej Skwara
  • Wojciech Bartkowiak
  • Daniel Luiz Da Silva
Regular Article

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.

Keywords

Basis set superposition error Interaction-induced properties Many-body components NLO properties (Hyper)polarizabilities 

Notes

Acknowledgments

The authors acknowledge the financial support obtained via the Ministry of Science and Higher Education Grant No. N N 204 2206 33. The work was partly supported by the European Commission through the Human Potential Programme (Marie-Curie RTN BIMORE GRANT No. MRTN-CT-2006-035859). The authors are grateful to Karol M. Langner for editorial assistance and Anna Kaczmarek for reading the manuscript.

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Copyright information

© Springer-Verlag 2008

Authors and Affiliations

  • Bartłomiej Skwara
    • 1
  • Wojciech Bartkowiak
    • 1
  • Daniel Luiz Da Silva
    • 1
    • 2
  1. 1.Institute of Physical and Theoretical ChemistryWroclaw University of TechnologyWrocławPoland
  2. 2.Instituto de Física de São CarlosUniversidade de São PauloSão CarlosBrazil

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