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Related Experiment Videos

Compact and efficient basis sets of s- and p-block elements for model core potential method.

Eisaku Miyoshi1, Hirotoshi Mori, Ryo Hirayama

  • 1Graduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga Park, Fukuoka 816-8580, Japan. miyoshi@asem.kyushu-u.ac.jp

The Journal of Chemical Physics
|March 4, 2005
PubMed
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We developed new, efficient basis sets for model core potential (MCP) calculations, improving accuracy for s- and p-block elements. These MCP basis sets accurately describe valence correlation and enhance predictions of atomic and molecular properties.

Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Atomic and molecular physics

Background:

  • Model core potential (MCP) calculations require accurate valence basis sets.
  • Describing valence correlation is crucial for accurate quantum chemical predictions.
  • Existing basis sets may not be optimal for MCP methods across a wide range of elements.

Purpose of the Study:

  • To develop and validate compact and efficient valence basis sets for MCP calculations.
  • To accurately describe valence correlation for s- and p-block elements (Li to Rn).
  • To provide basis sets comparable in quality to all-electron correlation-consistent sets.

Main Methods:

  • Generation of basis sets by combining split MCP valence orbitals and contracted Gaussian-type functions.

Related Experiment Videos

  • Development of three sets: MCP-dzp, MCP-tzp, and MCP-qzp, analogous to cc-pVDZ, cc-pVTZ, and cc-pVQZ.
  • Validation through comparison of atomic correlation energies with all-electron calculations.

    • Main Results:

    • MCP calculations using the new basis sets yield atomic correlation energies in excellent agreement with all-electron results.
    • The MCP basis sets systematically improve the description of physical properties across the series.
    • Calculated ionization potentials, electron affinities, and spectroscopic constants show good agreement with experimental data.

    Conclusions:

    • The proposed MCP basis sets are efficient and accurate for valence correlation in s- and p-block elements.
    • These basis sets offer a reliable and improved approach for MCP calculations.
    • The developed sets enhance the predictive power of computational chemistry for atomic and molecular properties.