psiresp icon indicating copy to clipboard operation
psiresp copied to clipboard

Support electric field fitting

Open lilyminium opened this issue 3 years ago • 0 comments

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 avatar Nov 04 '21 01:11 lilyminium