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Related Experiment Videos

Behavior of density functionals with respect to basis set. 3. Basis set superposition error.

Nick X Wang1, Krishna Venkatesh, Angela K Wilson

  • 1Department of Chemistry, University of North Texas, Denton, Texas 76203-5070, USA.

The Journal of Physical Chemistry. A
|January 13, 2006
PubMed
Summary

Basis set superposition error (BSSE) correction improves molecular property convergence. However, for some molecules and density functional combinations, BSSE correction alone does not resolve irregular convergence behavior with increasing basis set size.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry

Background:

  • Basis set superposition error (BSSE) is a known issue in computational chemistry.
  • Previous studies noted irregular convergence of molecular properties with basis set size.

Purpose of the Study:

  • To examine the impact of BSSE on molecular properties.
  • To evaluate the effectiveness of BSSE correction in improving convergence behavior.

Main Methods:

  • Used density functionals (B3LYP, B3PW91, B3P86, BLYP, BPW91, BP86).
  • Employed correlation consistent basis sets (cc-pVnZ, n=2-5).
  • Studied first-row closed-shell molecules.

Main Results:

  • BSSE correction generally improves the convergence of molecular properties like dissociation energies.

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  • Irregular convergence persists for certain molecule-functional combinations even after BSSE correction.

    • Conclusions:

    • BSSE correction is crucial for accurate molecular property determination.
    • Further investigation is needed for cases where BSSE correction alone is insufficient to ensure regular convergence.