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Related Experiment Videos

Improving "Silver-Standard" Benchmark Interaction Energies with Bond Functions.

Narendra Nath Dutta1, Konrad Patkowski1

  • 1Department of Chemistry and Biochemistry , Auburn University , Auburn , Alabama 36849 , United States.

Journal of Chemical Theory and Computation
|May 18, 2018
PubMed
Summary

Adding midbond basis functions significantly improves coupled-cluster (CCSD(T)) calculations for noncovalent interactions. New "silver standard" methods offer high accuracy, even with smaller basis sets, enhancing computational efficiency.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Accurate calculation of noncovalent interaction energies is crucial in chemistry and molecular biology.
  • Conventional coupled-cluster methods, particularly CCSD(T)/CBS, are computationally expensive, especially with large basis sets.
  • Explicitly correlated (F12) methods and basis set augmentation with midbond functions offer potential improvements in accuracy and efficiency.

Purpose of the Study:

  • To investigate the impact of midbond basis functions on conventional and explicitly correlated CCSD(T) calculations of noncovalent interaction energies.
  • To identify improved "silver standard" computational approaches for interaction energies, particularly for systems where triple-zeta basis sets are computationally prohibitive.
  • To evaluate new methods using the A24 and S22 benchmark databases.

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Main Methods:

  • Extension of Dunning's correlation-consistent basis sets with three different midbond sets.
  • Evaluation of various conventional and CCSD(T)-F12 variants with and without midbond functions.
  • Comparison of results against the A24 and S22 benchmark interaction energy databases.

Main Results:

  • Addition of midbond functions significantly benefits both conventional CCSD(T) and most CCSD(T)-F12 variants.
  • A specific triples scaling method (Brauer scaling) combined with CCSD-F12b and midbond functions (CCSD(Tbb)-F12b/aug-cc-pVDZ+(3s3p2d2f)) yields highly accurate results.
  • The MP2/CBS+δ(CCSD(T))/cc-pVDZ+(3s3p2d2f) approach with midbond functions offers a computationally cheaper yet accurate alternative.

Conclusions:

  • Midbond functions, combined with appropriate scaling and explicitly correlated methods, provide accurate CCSD(T)/CBS interaction energies.
  • The proposed CCSD(Tbb)-F12b/aug-cc-pVDZ+(3s3p2d2f) and MP2/CBS+δ(CCSD(T))/cc-pVDZ+(3s3p2d2f) methods represent new "silver standards" for computational efficiency and accuracy.
  • These methods effectively compensate for basis set deficiencies, including a lack of diffuse functions.