exercises:common:chg
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Charge density difference analysis takes the difference between charge densities of the system of interest and a reference one and plots charge redistribution due to chemical bonds.
$\Delta \rho = \rho_{AB} - \rho_{A} - \rho_{B}$
where $\rho_{AB}$ is the total charge (or electron) density of the whole system, $\rho_{A}, \rho_{B}$ are the density of the corresponding isolated system.
It requires three single-point calculations of system AB, A, and B to print the electron density or total density.
One can use Cubecruncher to manipulate the CUBE files.
cubecruncher.x -i AB.cube -subtract A.cube -o AB_A.cube cubecruncher.x -i AB_A.cube -subtract B.cube -o chg_dif.cube
exercises/common/chg.1667237710.txt.gz · Last modified: 2022/10/31 17:35 by jglan