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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Density Functional Theory

Background:

  • Double-hybrid density functionals (DHDFs) are advanced quantum chemical methods.
  • MP2 (Møller–Plesset perturbation theory) regularization is a technique to improve computational efficiency and accuracy.
  • Previous work suggested MP2 regularization could enhance DHDF performance.

Purpose of the Study:

  • To evaluate the impact of MP2 regularization on the performance of various double-hybrid density functionals.
  • To assess the effectiveness of κ-regularization across different percentages of Hartree-Fock exchange.
  • To determine the influence of spin-component scaling on the benefits of MP2 regularization.

Main Methods:

  • Utilized the large and diverse GMTKN55 benchmark suite for testing.
  • Systematically varied the percentage of Hartree-Fock (HF) exchange in the functionals.
  • Compared performance with and without spin-component scaling (SCS).

Main Results:

  • κ-regularization was found to be beneficial for DHDFs with lower percentages of HF exchange, particularly when SCS was not applied.
  • The positive impact of κ-regularization decreased for DSD (double-hybrid separated-pair) and DOD (double-hybrid density-separated) type functionals.
  • The benefits of MP2 regularization vanished in the region of ~70% HF exchange, which is optimal for DSD and DOD functionals.

Conclusions:

  • MP2 regularization offers performance improvements for certain double-hybrid density functionals, contingent on the HF exchange content.
  • The effectiveness of MP2 regularization is diminished in functionals with high HF exchange percentages and when spin-component scaling is employed.
  • Careful consideration of functional type and HF exchange level is crucial when applying MP2 regularization.