Questions tagged [charge-density]

Questions about charge density.

3 questions with no upvoted or accepted answers
Filter by
Sorted by
Tagged with
9
votes
0answers
56 views

Calculating the electrostatic potential of a molecule: what is a good 3D Poisson equation solver?

I was wondering if anybody can recommend an easy-to-use library/program to solve the 3D Poisson equation $\Delta V(r,\theta,\phi) = \rho(r,\theta,\phi)$ with vanishing solutions at infinity: $V(r,\...
7
votes
0answers
57 views

Why do I get negative charge density values in the core of atoms when I perform DFT calculations with PAW?

We are all aware of the fact that negative charge densities in the atomic cores are an artefact of Density Functional theory Calculations using Projector Augmented Wave (PAW) method. But what is the ...
7
votes
0answers
70 views

Should augmented basis be used for Hirshfeld charges?

I'm calculating condensed Fukui functions to explain the reactivity of my molecules. The manual for Multiwfn suggests using atomic dipole moment corrected Hirshfeld charges for it. However I get ...