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Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with xDSD as a Special Case.

Golokesh Santra1, Minsik Cho1,2, Jan M L Martin1

  • 1Department of Organic Chemistry, Weizmann Institute of Science, 7610001 Reḥovot, Israel.

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Summary
This summary is machine-generated.

We introduce new ωDSD double hybrid functionals, showing they offer competitive performance with fewer parameters. These functionals, especially xDSD-PBEP86-D4, show promise for chemical property predictions, including conformer equilibria.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Minimally empirical double hybrid functionals are crucial for accurate predictions.
  • Previous revDSD functionals showed promise but room for improvement exists.
  • Range separation is a potential strategy for enhancing functional performance.

Purpose of the Study:

  • To explore range separation in double hybrid functionals (ωDSD).
  • To evaluate the performance of new ωDSD functionals against existing benchmarks.
  • To assess the impact of range separation on functionals with varying dispersion models and semilocal components.

Main Methods:

  • Development and testing of ωDSD functionals, including xDSD as a special case.
  • Utilizing the GMTKN55 benchmark suite for performance evaluation.
  • Comparison with PBEP86 semilocal components and D4/D3BJ dispersion models.

Main Results:

  • The xDSD-PBEP86-D4 functional shows marginal improvement over the ωB97M(2) double hybrid.
  • Fewer empirical parameters are needed for xDSD compared to ωB97M(2).
  • Range separation provides only marginal benefits on the GMTKN55 suite, but improves conformer equilibria predictions.

Conclusions:

  • New ωDSD functionals offer a competitive alternative with reduced parameterization.
  • Range-separated double hybrids may exhibit greater resilience to static correlation effects.
  • The developed functionals show potential for accurate predictions in various chemical scenarios.