Heroimage Institut Fuer Oberflaechenforschung

Bader Charge Analysis

Bader Charge Logo

Bader charge analysis is a code for analysis of charge density with an intuitive way of dividing molecules into atoms. Bader uses what are called zero flux surfaces to divide atoms. A zero flux surface is a 2-D surface on which the charge density is a minimum perpendicular to the surface.

The program can read in charge densities in the VASP CHGCAR format, or the Gaussian CUBE format. The program outputs the total charge associated with each atom, and the zero flux surfaces defining the Bader volumes.