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#1 2018-12-10 12:53:23

Registered: 2018-09-17
Posts: 19

Electrostatic potential in a PCM model

Sir, the wave function file is affected by the PCM model, then in the calculation of the RMSE of atomic point charges with the quantum one does it accounts for the dielectric constant for example 80, since the total molecular electrostatic potential is a function of distance, atomic charge and a integral of charge density and it does not contain the dielectric constant.
So, if I want to compare the electrostatic potential of point charges with the Quantum one in a particular solvent, and since I am supplying a wave function with the value of dielectric constant. Can I take that the RMSE values calculated by multiwfn is the what I want, or for a answer I want do I have to divide the RMSE with the value of dielectric constant of solvent?
Any suggestion or comments is highly appreciated.


#2 2018-12-12 16:50:10

Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 193

Re: Electrostatic potential in a PCM model

You do not need to divide the RMSE with the dielectric constant.
The approximate ESP generated by the atomic charges using the wavefunction produced under PCM model is directly comparable with the ESP directly generated by the wavefunction with PCM model.


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