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Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ.

Ewa Papajak1, Hannah R Leverentz1, Jingjing Zheng1

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New computational chemistry basis sets, cc-pVxZ+ and maug-cc-pVxZ, efficiently reduce errors in calculations. These smaller basis sets provide accurate energetic predictions comparable to larger ones, improving computational efficiency.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Basis sets are crucial for accurate quantum chemical calculations.
  • Traditional augmented correlation-consistent basis sets (aug-cc-pVXZ) effectively minimize basis set superposition error but are computationally expensive.
  • Developing smaller, efficient basis sets is essential for practical applications.

Purpose of the Study:

  • To introduce and evaluate new, smaller basis sets that reduce basis set superposition error.
  • To compare the performance of these new basis sets with existing augmented correlation-consistent basis sets.
  • To assess the efficiency and accuracy of the new basis sets in both wave function and density functional theory calculations.

Main Methods:

  • Combining diffuse functions from the 6-31+G basis set with correlation-consistent basis sets.
  • Developing and naming new basis sets: cc-pVxZ+ and minimally augmented cc-pVxZ (maug-cc-pVxZ).
  • Performing wave function and density functional calculations to evaluate energetic predictions and basis set superposition error.

Main Results:

  • The new cc-pVxZ+ and maug-cc-pVxZ basis sets significantly reduce basis set superposition error, approaching the performance of larger aug-cc-pVXZ sets.
  • In density functional calculations, cc-pVxZ+ basis sets yield energetic predictions very similar to the larger aug-cc-pVXZ sets.
  • Energetics from correlated wave function calculations show slower convergence with the addition of diffuse functions compared to density functional calculations.

Conclusions:

  • The developed cc-pVxZ+ and maug-cc-pVxZ basis sets offer a computationally efficient alternative to larger augmented basis sets.
  • These new basis sets provide a favorable balance between accuracy and computational cost for quantum chemical calculations.
  • The findings suggest potential for wider adoption in theoretical chemistry research, particularly for large-scale computations.