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Related Experiment Videos

Quality of contracted Gaussian-type function basis sets.

Hiroshi Tatewaki1, Toshikatsu Koga, Tsuyoshi Shimazaki

  • 1Library and Information Processing Center and Institute of Natural Sciences, Nagoya City University, Nagoya, Aichi 467-8501, Japan.

The Journal of Chemical Physics
|July 23, 2004
PubMed
Summary

Contracted Gaussian-type function (CGTF) basis sets offer comparable valence quality to primitive (PGTF) sets in molecular calculations. These findings support the use of CGTF sets for first- to fourth-row main group atoms.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Basis Set Theory

Background:

  • Gaussian-type functions (GTFs) are fundamental in quantum chemistry.
  • Contracted GTF (CGTF) basis sets offer computational efficiency.
  • Assessing the valence quality of CGTF sets is crucial for accurate molecular calculations.

Purpose of the Study:

  • To evaluate the valence quality of contracted (C) Gaussian-type function (GTF) basis sets.
  • To compare CGTF sets with primitive (P) GTF sets for molecular calculations.
  • To provide recommendations for CGTF set usage for main group atoms.

Main Methods:

  • Comparison of split-valence basis sets derived from minimal-type CGTF sets and primitive GTF sets.
  • Utilized F, Cl, Br, and I atoms and their homonuclear diatomics as test species.

Related Experiment Videos

  • Analyzed the correspondence between CGTF and PGTF set sizes for s, p, and d symmetries.

    • Main Results:

    • Split-valence CGTF sets demonstrate valence quality comparable to PGTF sets with more expansion terms.
    • Specific CGTF sets, e.g., (53/5) and (533/53), approximate larger PGTF sets for first- to fourth-row atoms.
    • The quality is maintained across different rows of the periodic table.

    Conclusions:

    • Recommended CGTF sets provide a computationally efficient alternative without significant loss of valence quality.
    • The study provides concrete examples of equivalent CGTF and PGTF basis sets.
    • The findings support the use of recommended CGTF basis sets for accurate molecular modeling of main group elements.