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ESP Quality of Fit #107

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eva-not opened this issue Sep 29, 2023 · 0 comments
Open

ESP Quality of Fit #107

eva-not opened this issue Sep 29, 2023 · 0 comments

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@eva-not
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eva-not commented Sep 29, 2023

Hi,

I am looking into assessing the quality of fit of the calculated ESP to the QM ESP. Is there a way to obtain the calculated ESP (eq. 1 in https://pubs.acs.org/doi/abs/10.1021/j100142a004) and/or the RRMS (eq. 15 in the same paper)?

It seems that the psiresp.job.Job and psiresp.molecule.Molecule classes only contain the calculated charges.
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