Hi! I’m trying to generate ESP’s similar to how they’re produced using cubeprop, however I want to supply my own unique coordinates to be used for each calculation. Essentially I’m trying to calculate ESP’s in sphereical Lebedev grids centered around each nucleus. Thus, I have a list of coordinates for each point in each shell, but I am unsure how to specify that I want Psi4 to produce a file containing ESP’s at each of those coordinates. Is there a way to do this currently? Thank you!
You can get the Lebedev grid coordinates from psi4 like shown here: https://github.com/psi4/psi4numpy/blob/master/Tutorials/04_Density_Functional_Theory/4a_DFT_Grid.ipynb