An Efficient Grid-Based Scheme to Compute QTAIM Atomic Properties without Explicit Calculation of Zero-Flux Surfaces

摘要

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 the steepest ascent path of the density starting from each point in the grid. We also introduce a technique that exploits the cellular nature of the grid to make the algorithm faster. The performance of the method is tested by computing properties of atoms and nonnuclear attractors (energies, charges, dipole, and quadrupole moments) for a set of representative molecules.