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Can Kohn-Sham density functional theory predict accurate charge distributions for both single-reference and

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This study benchmarks 48 density functionals for predicting molecular dipole moments. Several hybrid and range-separated functionals achieved the best accuracy, showing similar performance across many general-purpose options.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Dipole moments, fundamental measures of molecular charge distribution, are crucial for understanding molecular properties.
  • Accurate prediction of dipole moments relies on effective exchange-correlation functionals in density functional theory (DFT).
  • While DFT excels in energetics for single-reference systems, its performance for charge distributions, especially in multi-reference systems, requires further investigation.

Purpose of the Study:

  • To benchmark the performance of 48 diverse density functionals in predicting experimental dipole moments for a wide range of molecules.
  • To evaluate the accuracy of these functionals for both single-reference and multi-reference molecular systems.
  • To identify the most accurate and reliable functionals for calculating molecular dipole moments.

Main Methods:

  • Benchmarking 48 density functionals against experimental dipole moment data for 78 molecules (55 single-reference, 23 multi-reference).
  • Inclusion of both organic and inorganic molecules, including main-group and transition-metal-containing compounds.
  • Calculation of mean unsigned errors (MUEs) to quantify the accuracy of each functional, excluding molecules with large experimental error bars.

Main Results:

  • Five functionals (B97-1, PBE0, TPSSh, HSE06, PW6B95) demonstrated the highest accuracy with an MUE of 0.18 D for the 73 included molecules.
  • Multi-reference molecules exhibited larger MUEs compared to single-reference molecules, as expected for single-reference DFT.
  • General-purpose functionals showed remarkable consistency, with an average MUE of 0.23 D and a standard deviation of 0.04 D.

Conclusions:

  • Specific hybrid and range-separated functionals provide highly accurate dipole moment predictions.
  • The performance of general-purpose functionals in predicting dipole moments is notably similar.
  • This benchmark provides valuable guidance for selecting appropriate DFT functionals for charge distribution calculations.