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Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations.

Nicola Bogo1,2, Christopher J Stein2

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This study identifies accurate, low-scaling computational methods for describing intermolecular charge-transfer processes. The charge-transfer distance (D_CT) is optimal for classifying excited states, enabling efficient large-scale molecular calculations.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Intermolecular charge-transfer (ICT) is crucial for biological and energy applications.
  • Accurate theoretical descriptions of ICT are computationally demanding for large systems.

Purpose of the Study:

  • To identify reliable, low-scaling computational methods for ICT.
  • To benchmark charge-transfer descriptors for accurate excited-state classification.

Main Methods:

  • Benchmark study using highly accurate wavefunction calculations.
  • Evaluation of density-functional theory (DFT) based methods.
  • Analysis of charge-transfer descriptors, focusing on D_CT.
  • Assessment of orbital-optimized methods and time-dependent DFT (TD-DFT).

Main Results:

  • The charge-transfer distance (D_CT) is identified as an optimal descriptor for ICT.
  • Orbital-optimized methods, particularly the maximum overlap method, show high stability.
  • TD-DFT with optimally-tuned functionals and small basis sets offers economical and reasonable results.

Conclusions:

  • Low-scaling DFT-based methods can accurately describe ICT in large molecular systems.
  • The identified methods are suitable for high-throughput screening of charge-transfer processes.