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Ewa Papajak1, Donald G Truhlar1

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Minimally augmented (maug-cc-pV(x+d)Z) basis sets offer similar accuracy to standard augmented (aug-cc-pV(x+d)Z) sets for density functional calculations. These maug sets provide significant computational cost savings, ranging from two to seven times faster.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Standard augmented correlation-consistent basis sets (aug-cc-pV(x+d)Z) are widely used in computational chemistry.
  • Diffuse functions in basis sets are crucial for accurately describing anions and weak interactions.
  • Previous work proposed minimally augmented (maug-cc-pV(x+d)Z) basis sets by reducing diffuse functions.

Purpose of the Study:

  • To systematically evaluate the performance of minimally augmented (maug-cc-pV(x+d)Z) basis sets.
  • To compare the accuracy and computational efficiency of maug-cc-pV(x+d)Z versus aug-cc-pV(x+d)Z basis sets.
  • To assess the suitability of maug-cc-pV(x+d)Z for density functional calculations.

Main Methods:

  • Systematic testing of maug-cc-pV(x+d)Z basis sets.
  • Application to density functional calculations of chemical reaction barrier heights.
  • Evaluation for hydrogen bond energies, electron affinities, ionization potentials, and atomization energies.

Main Results:

  • maug-cc-pV(x+d)Z basis sets demonstrate accuracy comparable to aug-cc-pV(x+d)Z sets in density functional calculations.
  • Significant computational cost savings, a factor of 2-7, were achieved using maug-cc-pV(x+d)Z.
  • The performance was validated across various chemical properties including reaction barriers and binding energies.

Conclusions:

  • Minimally augmented (maug-cc-pV(x+d)Z) basis sets are a computationally efficient alternative to standard augmented (aug-cc-pV(x+d)Z) sets.
  • These basis sets provide reliable results for density functional theory (DFT) calculations.
  • The findings support the use of maug-cc-pV(x+d)Z for large-scale computational chemistry studies.