Can a SMR solvent model be used in energy decomposition by SAPT0?
What does SMR stand for?
To my knowledge consistent solvation treatments for SAPT theory have not been developed yet.
sorry, a mistake，I mean the SMD solvent model in Gauss.
The only chance you have is to calculate SAPT0 interaction energies and do a supermolecular calculation for the dG(solv) terms from SMD (e.g. using Gaussian, PSI4 has no SMD). SMD is calibrated to specific hamiltonians anyway.
A PCM-SAPT theory has not been developed to my knowledge.
Thank you very much.
Perhaps you could try to enable PCM for the Hartree-Fock calculations and then use the resulting solvent-polarized orbitals from those calculations for SAPT.