UT theoretical chemistry code forum

Then, is it possible to somehow use constraints to force charge values within a certain reasonable range? In my case, the partial charges themselves are not crucial, as long as they can represent the potential due to the changing electronic density.

By deviant I mean the charge assigned to the C atom. I am dealing with a time dependent valence excitation and relaxation process in the molecule and I assumed for this process I would expect the bader charge to vary by +/-2 for the C atom, i.e, equal or less than the oxidation number. So when I got...

Hi Prof. Graeme, Thanks for your reply. Then how should I modify the Bader partitioning procedure? In this case Bader analysis is providing a significantly deviant result for the partial charges. For example for the ground state: # X Y Z CHARGE MIN DIST ATOMIC VOL -----------------------------------...

Hi, I am trying to extract partial charges for an isolated electrically neutral fixed molecule in various states with the gaussian cubes of size 701*501*501 pts. I tried to compare the default bader and voronoi analysis and while the electron density count is accurate and same for both cases (375.48...

Hi, I have a question for an electrically neutral isolated molecule. I have a cube file for the ground and excited state electronic density for the molecule. So the atomic volume for bader analysis should be the same for both cases? The cube file is large enough for a very low error in total electro...