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Model Chemistry Recommendations for Scaled Harmonic Frequency Calculations: A Benchmark Study.

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This study benchmarks over 600 model chemistries for scaled harmonic frequency calculations. Optimized, region-specific scaling factors and robust model chemistries like double-hybrid functionals with augmented triple-ζ basis sets significantly improve accuracy for predicting fundamental frequencies.

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Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Quantum Chemistry

Background:

  • Scaled harmonic frequency calculations are widely used but lack comprehensive benchmarking for model chemistry selection and error estimation.
  • An updated assessment of optimal scaling approaches is needed to improve the accuracy of predicted fundamental frequencies.

Purpose of the Study:

  • To benchmark over 600 model chemistries for scaled harmonic frequency calculations.
  • To evaluate the impact of different scaling factor types and model chemistry choices on accuracy.
  • To provide recommendations for accurate and efficient computational predictions of vibrational frequencies.

Main Methods:

  • Systematic evaluation of over 600 contemporary model chemistries.
  • Assessment of scaled harmonic frequencies using model-chemistry-specific scaling factors optimized for low, mid, and high-frequency regions.
  • Comparison of results against experimental fundamental frequencies.

Main Results:

  • Model-chemistry-specific scaling factors optimized for three frequency regions yield substantial improvements in accuracy.
  • Higher levels of theory and larger basis sets generally improve performance, but specific model chemistry choices are critical.
  • Double-hybrid density functional approximations with augmented triple-ζ basis sets (e.g., DSD-PBEP86/def2-TZVPD) achieve the highest accuracy, with median errors as low as 7.6 cm-1.
  • Hybrid functionals with triple-ζ basis sets offer good performance (median errors < 15 cm-1), with B97-1/def2-TZVPD achieving 9.9 cm-1.
  • Recommended hybrid functionals (B97-1, TPSS0-D3(BJ), ωB97X-D) with appropriate basis sets provide fast routine calculations with median errors of 11-12 cm-1.

Conclusions:

  • Optimized, region-specific scaling factors are crucial for accurate scaled harmonic frequency predictions.
  • The choice of model chemistry, particularly the combination of functional and basis set, significantly impacts accuracy.
  • Double-hybrid functionals with augmented triple-ζ basis sets represent the state-of-the-art for high-accuracy frequency predictions, while specific hybrid functionals offer a good balance of speed and accuracy for routine calculations.