Dear all,

I need to calculate the UV-Vis spectra with an explicit solvent. For that, I think I need to conduct some MD simulations, extract the structure from the MD results, and then perform TD-DFT calculations for the obtained structure using an implicit solvent. My questions are as follows:

  • Is the mentioned procedure correct, or do I need to calculate the UV-Vis spectra for the structure and the surrounding solvents?
  • If so, is the final structure sufficient for the calculation, or do I need to take several snapshots and then average the spectra for the chosen snapshot?
  • Best regards,

    Bahareh

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