SMD Solvation Model

Dear all,

I am calculating the solvatochromic shift of fluorescent organic chromophores with SMD solvation model using different functionals (representative meta-GGA, global hybrids and RSH functionals). I am considering cyclohexane ( ε = 2.03) and dichloromethane ( ε = 8.90). SMD is not able to distinguish between different solvents and gives the same emission energies and oscillator strengths. This is seen across all the different functionals. Is there a reason for this observed trend?


Continuum solvation models in general are famously poor for predicting intensities, accurate prediction of which often requires explicit solvent. In addition, for emission you should think about non-equilibrium corrections that are implemented for PCM but not for SMx. See here:

Thank you for your reply!