Day 39: DDEC6 -- Pre-calculation Routines
It turned out that the normalizing function is not necessary for the implementation of DDEC6 charges. There is still a need for reading in shell charge densities from chargemol
, so this was what I worked on mainly today. After this, I can work on setting up the grid and condition the reference density so that the first step of DDEC6 routine can be carried out.