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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Modeling

Background:

  • Excited-state polarizabilities are crucial for understanding molecular responses to electric fields.
  • Accurate theoretical data is needed for benchmarking computational methods.

Purpose of the Study:

  • To benchmark various computational methods for calculating excited-state polarizabilities.
  • To assess the performance of wave function-based methods and Time-Dependent Density Functional Theory (TD-DFT).

Main Methods:

  • High-level coupled-cluster CC3 calculations with aug-cc-pVTZ basis set for reference data.
  • Benchmarking against CCSD, CC2, and several TD-DFT functionals (B3LYP, MN15, M06-2X, CAM-B3LYP, LC-BLYP).
  • Analysis of valence and Rydberg states, considering orbital relaxation effects.

Main Results:

  • CCSD and CC2 methods provide highly accurate excited-state polarizabilities.
  • CC2 is a reliable and computationally efficient alternative to higher-level methods.
  • Among TD-DFT functionals, range-separated hybrids (LC-BLYP) perform best, while global hybrids show larger errors.

Conclusions:

  • CCSD and CC2 are recommended for accurate excited-state polarizability calculations.
  • CC2 offers a practical balance of accuracy and computational cost.
  • TD-DFT performance varies significantly with functional choice, with range-separated hybrids being superior.