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I have a 2-fragment molecular complex with partial charge transfer from fragment 1 to fragment 2. The binding energy is ~0.3 eV and I want to evaluate what fraction comes from electrostatic attraction. I have the wavefunction file and I was wondering if there is a way I can evaluate the electrostatic attraction between the two fragments on either Gaussian or Multiwfn.

I can think of a simple approach of performing some type of atomic charge assignment (eg using NAO) and calculating the Coulomb attraction by treating each atom as a point charge, but I was hoping to be able to account for distributed electron density in the calculation.

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  • $\begingroup$ EDA NOCV comes to mind, but I'm too long out of the game to judge correctly. But look it up and judge for yourself. $\endgroup$ Commented Sep 16, 2023 at 15:38

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