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New dual-basis pairings for augmented correlation-consistent basis sets accelerate quantum chemistry calculations. These pairings provide accurate results for intermolecular interactions with significant computational cost savings.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Accurate quantum chemical calculations, particularly for intermolecular interactions, often require large augmented basis sets.
  • These large basis sets significantly increase computational cost, limiting their application.
  • Dual-basis approaches offer a strategy to reduce computational expense while maintaining accuracy.

Purpose of the Study:

  • To present and validate basis set pairings for dual-basis calculations using the aug-cc-pVXZ series.
  • To assess the accuracy of these pairings against single-basis results at the resolution-of-the-identity Møller-Plesset perturbation theory (RI-MP2) level.
  • To demonstrate the computational cost savings achievable with these dual-basis pairings.

Main Methods:

  • Developed dual-basis pairings for the aug-cc-pVXZ (X = D, T, Q) basis set series.
  • Evaluated accuracy using the S22 set of noncovalent interactions and G3 electron affinities.
  • Calculated root-mean-squared errors and maximum deviations for energies and nuclear structures.
  • Determined computational cost savings for energies and gradients.

Main Results:

  • Root-mean-squared errors for the S22 set were 0.019 kcal mol(-1) or lower, with maximum deviations of 0.44%.
  • Errors in nuclear structures were 0.09% or lower.
  • Demonstrated significant cost savings: 60-93% for RI-MP2 energies and 50-88% for RI-MP2 gradients.
  • Provided spin-component-scaled MP2 (SCS(MI)-MP2) scaling parameters and confirmed consistency without reoptimization.

Conclusions:

  • The presented dual-basis pairings are accurate and significantly reduce computational costs for RI-MP2 calculations.
  • These pairings are effective for various quantum chemical methods including Hartree-Fock, DFT, MP2, and doubly hybrid DFT.
  • The methodology facilitates efficient and accurate calculations of intermolecular interactions where augmented basis sets are crucial.