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Slimmer Geminals For Accurate F12 Electronic Structure Models.

Samuel R Powell1, Kshitijkumar A Surjuse1, Bimal Gaudel1

  • 1Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24060, United States.

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New geminal parameters improve high-order F12 methods by reducing basis set incompleteness errors (BSIEs). This optimization enhances correlation energies in coupled-cluster F12 calculations, particularly for specialized basis sets.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Slater-type geminal length scales are crucial for F12 methods.
  • Existing parameters optimized for second-order Møller-Plesset F12 are unsuitable for higher-order F12 methods.

Purpose of the Study:

  • To develop and report new geminal parameters for higher-order F12 methods.
  • To reduce basis set incompleteness errors (BSIEs) in correlated energy calculations.

Main Methods:

  • Reoptimization of geminal parameters for F12 methods.
  • Application in coupled-cluster singles and doubles F12 (CCSD(2)-F12) calculations.
  • Comparison with conventional and F12-optimized basis sets (e.g., cc-pVXZ-F12).

Main Results:

  • New parameters significantly reduce BSIEs for absolute correlation energies.
  • The improvement is more pronounced with larger cardinal numbers in basis sets.
  • Substantial reductions in BSIEs for relative energies, especially atomization energies and ionization potentials, were observed.

Conclusions:

  • The reoptimized geminal parameters are recommended for high-order F12 methods.
  • This includes coupled-cluster F12 and transcorrelated F12 methods.
  • The findings enhance the accuracy of quantum chemical calculations using F12 techniques.