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This study introduces an efficient time-dependent long-range corrected density-functional tight-binding method (TD-LC-DFTB2/PCM) for calculating excited-state properties. The method shows promise for large systems despite some overestimation of transition energies.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Accurate calculation of excited-state properties is crucial for understanding photophysical processes.
  • Existing methods like time-dependent density-functional tight-binding (TD-DFTB) have limitations in accuracy.
  • Long-range corrected functionals offer improved description of excited states.

Purpose of the Study:

  • To develop and validate an efficient computational method for excited-state free energies and geometries.
  • To assess the performance of a new time-dependent long-range corrected density-functional tight-binding method (TD-LC-DFTB2/PCM).
  • To evaluate the accuracy of TD-LC-DFTB2/PCM for various molecular systems, including those with dual emission.

Main Methods:

  • Implementation of a linear-response time-dependent long-range corrected density-functional tight-binding method (TD-LC-DFTB2).
  • Integration with the polarizable continuum model (PCM) for solvent effects.
  • Benchmark calculations on 3-hydroxyflavone and over 20 other molecules.

Main Results:

  • TD-LC-DFTB2/PCM efficiently computed excited-state gradients for large systems (>1000 atoms) within 30 minutes.
  • Calculated absorption and enol-form emission wavelengths for 3-hydroxyflavone agreed well with DFT and experimental data.
  • The method systematically overestimated absorption and 0-0 transition energies, but showed good agreement with CAM-B3LYP.
  • Adjusting the range separation parameter to 0.15 minimized deviations.

Conclusions:

  • TD-LC-DFTB2/PCM is a computationally efficient method for excited-state calculations.
  • The method shows potential for studying complex molecular systems, particularly in solution.
  • Further refinement of the range separation parameter can improve accuracy for specific properties.