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Software news and updates. Basis-set completeness profiles in two dimensions.

Alexander A Auer1, Trygve Helgaker, Wim Klopper

  • 1Institute of Physical Chemistry, University of Mainz, Germany.

Journal of Computational Chemistry
|March 23, 2002
PubMed
Summary

A new two-electron basis-set completeness profile is introduced to evaluate how well basis sets describe electron correlation. This method offers a comprehensive assessment of basis set quality for quantum chemistry calculations.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • One-electron basis-set completeness profiles assess individual angular momentum subspaces.
  • Explicitly correlated methods require accurate descriptions of electron correlation.
  • Basis set truncation is a significant error source in quantum chemical calculations.

Purpose of the Study:

  • To propose a two-electron basis-set completeness profile analogous to the one-electron profile.
  • To provide a visual assessment of basis set suitability for describing electron correlation.
  • To evaluate the overall quality of a basis set, not just individual angular momentum subspaces.

Main Methods:

  • Definition of the two-electron basis-set profile: Y(alpha, beta) = sigmam sigman (Galpha(1)Gbeta(2)/(1/r12)/ psim(1)psin(2)) (psim(1)psin(2)/r12/Galpha(1)Gp(2)).

Related Experiment Videos

  • Utilizing scanning Gaussian-type orbitals (Galpha) and orthonormalized one-electron basis sets ([psim]).
  • Applying the profile to analyze various basis sets (cc-pVXZ, aug-cc-pVTZ, cc-pCVTZ, SVP-auxiliary) for the carbon atom.

    • Main Results:

    • The proposed two-electron profiles visually assess the suitability of basis sets for electron correlation.
    • These profiles offer a more holistic evaluation of basis set quality compared to one-electron profiles.
    • Illustrative examples demonstrate the application of the profiles to common quantum chemistry basis sets.

    Conclusions:

    • The two-electron basis-set completeness profile is a valuable tool for evaluating basis sets in explicitly correlated methods.
    • It provides a comprehensive assessment of basis set performance in capturing electron correlation effects.
    • This method enhances the understanding and selection of appropriate basis sets for accurate quantum chemical computations.