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Kevin Carter-Fenk1, James Shee1,2, Martin Head-Gordon1,3

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|November 7, 2023
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This summary is machine-generated.

A new method, BW-s2(α), improves calculations of molecular interactions and properties by optimizing a regularization parameter. This approach offers better accuracy and transferability than existing methods like MP2 for computational chemistry.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Second-order Møller-Plesset perturbation theory (MP2) often overbinds noncovalent interactions and organometallic bonds due to inadequate correlation energy expressions.
  • Existing regularization methods improve MP2 accuracy in some areas but worsen it in others, lacking broad applicability.
  • The proposed Brillouin-Wigner perturbation theory repartitioning (BW-s2) offers a size-consistent second-order approach.

Purpose of the Study:

  • To semi-empirically optimize the free parameter (α) in the BW-s2(α) method.
  • To evaluate the transferability and accuracy of the optimized BW-s2(α) across diverse chemical datasets.
  • To compare the performance of BW-s2(α) against conventional MP2 and ab initio parameterizations.

Main Methods:

  • Developed a repartitioned second-order Brillouin-Wigner perturbation theory (BW-s2) with a free parameter α.
  • Semi-empirically optimized α using datasets for noncovalent interactions, thermochemistry, alkane conformational energies, electronic response properties, and transition metals.
  • Analyzed the dependence of BW-s2(α) regularization strength on t amplitudes and orbital energy differences.

Main Results:

  • The optimized parameter α = 4 significantly improved accuracy across all tested chemical problems compared to ab initio BW-s2 and MP2.
  • The optimal α parameter demonstrated superior transferability across different chemical scenarios compared to energy-gap-dependent regularization parameters.
  • BW-s2(α) regularization strength depends on all t amplitudes, not just orbital energy differences, explaining its improved transferability.

Conclusions:

  • The semi-empirically optimized BW-s2(α) method provides an effective and transferable approach for improving computational chemistry accuracy.
  • This method enhances the incorporation of higher-order correlation effects at a manageable second-order computational cost (iterative O(N5)).
  • BW-s2(α) presents a promising alternative to MP2 for accurate calculations of molecular interactions and properties.