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Updated: Oct 3, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Segmented correlation consistent basis sets for the 4d and 5d transition metals.

George Schoendorff1, Jerry A Boatz1

  • 1Propellants Branch, Rocket Propulsion Division, Aerospace Systems Directorate, Air Force Research Laboratory, AFRL/RQRP, Edwards Air Force Base, California 93524, USA.

The Journal of Chemical Physics
|February 16, 2022
PubMed
Summary
This summary is machine-generated.

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New segmented basis sets for transition metals offer accurate and efficient calculations. These segmented correlation consistent basis sets (seg-cc-pVnZ-PP) provide performance improvements for electronic structure computations.

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Electronic Structure Theory

Background:

  • Correlation consistent basis sets are crucial for accurate quantum chemical calculations.
  • Previous basis sets for 4d and 5d transition metals used general contraction schemes.
  • Computational cost can be a limiting factor in large-scale electronic structure studies.

Purpose of the Study:

  • To reoptimize correlation consistent basis sets for 4d and 5d transition metals using segmented contraction schemes.
  • To evaluate the accuracy of these new segmented basis sets for ionization potentials and excitation energies.
  • To assess the computational performance improvements offered by the segmented basis sets.

Main Methods:

  • Reoptimization of cc-pVnZ-PP and cc-pwCVnZ-PP basis sets with segmented contraction.

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  • Coupled cluster calculations with single, double, and perturbative triple excitations (CC(2,3)).
  • Comparison of results from segmented basis sets against generally contracted basis sets and complete basis set limit extrapolations.

    • Main Results:

    • Segmented basis sets (seg-cc-pVnZ-PP) closely approximate results from generally contracted basis sets.
    • Mean absolute deviations (MADs) are within 0.75 kcal mol⁻¹ for ionization potentials and 2 kcal mol⁻¹ for excitation energies.
    • Systematic convergence is maintained, with MADs within 0.61 kcal mol⁻¹ for complete basis set extrapolated properties.
    • Significant speedups in Fock matrix formation, ranging from 6.1× to 53.8×, were achieved.

    Conclusions:

    • The reoptimized segmented basis sets provide a computationally efficient alternative to generally contracted basis sets for 4d and 5d transition metals.
    • These segmented basis sets maintain high accuracy comparable to their generally contracted counterparts.
    • The performance gains enable faster and more extensive electronic structure calculations for these important elements.