title: On basis set superposition error corrected stabilization energies for large n-body clusters.
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.
authors: Institute for Theoretical Chemistry, University of Cologne, Greinstr. 4, 50939 Cologne, Germany. kwalczak@gmx.net
authors: Katarzyna
authors: K
authors: Walczak
authors: Joachim
authors: J
authors: Friedrich
authors: Michael
authors: M
authors: Dolg