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Systematic Gaussian basis-set limit using completeness-optimized primitive sets. A case for magnetic properties.

Pekka Manninen1, Juha Vaara

  • 1Department of Chemistry, Center for Theoretical Chemistry, University of Aarhus, Langelandsgade 140, DK-8000 Aarhus C, Denmark. manninen@chem.au.dk

Journal of Computational Chemistry
|January 19, 2006
PubMed
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We developed a new method for creating optimized Gaussian basis sets, ensuring accurate calculations for molecular properties near nuclei and in valence regions. This approach systematically improves basis set completeness for diverse computational chemistry needs.

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Basis sets are crucial for accurately calculating molecular properties in computational chemistry.
  • Existing basis sets may not adequately represent properties near atomic nuclei or in valence regions.
  • Completeness profiles offer a quantitative measure of basis set adequacy.

Purpose of the Study:

  • To establish a connection between basis set completeness and the accurate reproduction of molecular properties.
  • To develop a scheme for generating completeness-optimized Gaussian basis sets.
  • To systematically treat properties requiring basis set augmentation.

Main Methods:

  • Introduced a scheme for generating Gaussian basis sets optimized for completeness over a specified exponent range.

Related Experiment Videos

  • Ensured Gaussian functions span the exponent range with a completeness profile close to unity.
  • Generated a universal, element-independent exponent set in an automated manner.

    • Main Results:

    • Demonstrated the ability to cover preselected exponent ranges to arbitrary accuracy.
    • Showcased systematic treatment of properties requiring basis set augmentation.
    • Tested the performance of completeness-optimized sets against literature sets for magnetizability, nuclear magnetic shielding, and spin-spin coupling.

    Conclusions:

    • Completeness-optimized Gaussian basis sets can be systematically generated for accurate molecular property calculations.
    • The developed scheme provides a flexible and automated approach to basis set design.
    • This method is applicable to a wide range of properties, from valence-like to those requiring augmented basis functions.