Is there a solvent model in SAPT0 energy decomposition?

#1

Can a SMR solvent model be used in energy decomposition by SAPT0?

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#2

What does SMR stand for?

To my knowledge consistent solvation treatments for SAPT theory have not been developed yet.

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#3

sorry, a mistake,I mean the SMD solvent model in Gauss.

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#4

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.

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#5

Thank you very much.

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#6

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.

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