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Support electric field fitting #33

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lilyminium opened this issue Nov 4, 2021 · 0 comments
Open

Support electric field fitting #33

lilyminium opened this issue Nov 4, 2021 · 0 comments
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science Scientific bugs and features

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@lilyminium
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According to Chris Bayly, fitting to electric field gets better results than ESP, especially for polar molecules. It should be quite easy to add an .electric_field attribute to Orientation, which can also be computed from the qc_wavefunction.
@lilyminium lilyminium added the science Scientific bugs and features label Nov 4, 2021
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