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Efficient basis sets for non-covalent interactions in XDM-corrected density-functional theory.

Erin R Johnson1, Alberto Otero-de-la-Roza, Stephen G Dale

  • 1Chemistry and Chemical Biology, School of Natural Sciences, University of California, Merced, 5200 North Lake Road, Merced, California 95343, USA.

The Journal of Chemical Physics
|December 11, 2013
PubMed
Summary
This summary is machine-generated.

Efficient basis sets for predicting non-covalent interactions using the exchange-hole dipole moment (XDM) dispersion model were identified. Modified polarization-consistent 2 (pc-2) basis sets offer comparable accuracy to larger sets but are significantly faster.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Materials science

Background:

  • Basis set incompleteness is a challenge in dispersion-corrected density-functional theory (DFT).
  • Large basis sets improve accuracy but reduce computational efficiency for large systems.

Purpose of the Study:

  • To evaluate various basis sets for predicting non-covalent interactions with the exchange-hole dipole moment (XDM) dispersion model.
  • To identify computationally efficient basis sets that maintain high accuracy.

Main Methods:

  • Examined Pople-style, correlation-consistent, and polarization-consistent basis sets.
  • Assessed performance with the exchange-hole dipole moment (XDM) dispersion model.
  • Tested modified polarization-consistent 2 (pc-2) basis sets.

Main Results:

  • Modified pc-2 basis sets showed performance comparable to aug-cc-pVTZ.
  • These modified sets were 12 to 23 times computationally faster.
  • The role of diffuse functions in capturing intermolecular density changes was analyzed.

Conclusions:

  • Modified pc-2 basis sets provide an efficient and accurate approach for XDM calculations.
  • These findings enable more feasible application of dispersion-corrected DFT to larger systems.
  • Basis set choice significantly impacts the efficiency and accuracy of predicting non-covalent interactions.