critic

Critic is a program for the topological analysis of the electron densities of crystalline solids. Two different versions of the code are provided, one adapted to the LAPW (Linear Augmented Plane Wave) density calculated by the WIEN2k package and the other to the ab initio Perturbed Ion (aiPI) density calculated with the pi7 code. Using the converged ground state densities, critic can locate their critical points, determine atomic basins and integrate properties within them, and generate several graphical representations which include topological atomic basins and primary bundles, contour maps of ρ and ∇2ρ, vector maps of ∇ρ, chemical graphs, etc.

Keywords for this software

Anything in here will be replaced on browsers that support the canvas element