An efficient grid‐based scheme to compute QTAIM atomic properties without explicit calculation of zero‐flux surfaces

We introduce a method to compute atomic properties according to the "quantum theory of atoms in molecules." An integration grid in real space is partitioned into subsets, omega(i). The subset, omega(i), is composed of all grid points contained in the atomic basin, Omega(i), so that integration over Omega(i) is reduced to simple quadrature over the points in omega(i). The partition is constructed from deMon2k's atomic center grids by following …