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On basis set superposition error corrected stabilization energies for large n-body clusters.

Katarzyna Walczak1, Joachim Friedrich, Michael Dolg

  • 1Institute for Theoretical Chemistry, University of Cologne, Greinstr. 4, 50939 Cologne, Germany. kwalczak@gmx.net

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Summary

This study introduces an approximate method to correct for basis set superposition error (BSSE) in large molecular clusters. The new scheme offers computational savings while maintaining accuracy for water clusters.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Basis set superposition error (BSSE) is a known issue in computational chemistry, particularly for molecular clusters.
  • Accurate calculations for large molecular systems require efficient methods to address BSSE.

Purpose of the Study:

  • To develop and validate an approximate correction scheme for basis set superposition error (BSSE).
  • To assess the computational efficiency and accuracy of the proposed BSSE correction for large molecular clusters.

Main Methods:

  • The proposed scheme modifies site-site function counterpoise and Valiron-Mayer function counterpoise corrections.
  • Accuracy was tested on water clusters using various theoretical levels (CCSD(T), CCSD, MP2, SCF) and Dunning's basis sets.

Main Results:

  • The study presents BSSE-corrected stabilization energies for water clusters.
  • The approximate scheme demonstrates potential computational resource savings.
  • The basis set dependence of the approximate BSSE corrections was monitored.

Conclusions:

  • The proposed approximate BSSE correction scheme is accurate for water clusters.
  • This method offers a computationally efficient way to handle BSSE in large molecular systems.