On basis set superposition error corrected stabilization energies for large n-body clusters |
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Authors: | Walczak Katarzyna Friedrich Joachim Dolg Michael |
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Institution: | Institute for Theoretical Chemistry, University of Cologne, Greinstr. 4, 50939 Cologne, Germany. kwalczak@gmx.net |
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Abstract: | In this contribution, we propose an approximate basis set superposition error (BSSE) correction scheme for the site-site function counterpoise and for the Valiron-Mayer function counterpoise correction of second order to account for the basis set superposition error in clusters with a large number of subunits. The accuracy of the proposed scheme has been investigated for a water cluster series at the CCSD(T), CCSD, MP2, and self-consistent field levels of theory using Dunning's correlation consistent basis sets. The BSSE corrected stabilization energies for a series of water clusters are presented. A study regarding the possible savings with respect to computational resources has been carried out as well as a monitoring of the basis set dependence of the approximate BSSE corrections. |
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