Abstract
In a previous study, we compared, both in terms of accuracy and efficiency, the performance of some of the well-known grids, which use the Becke partitioning scheme for molecular numerical integration. We concluded, based on the number of electrons only, that the MultiExp grid performed well compared with the grids proposed by Becke, Gill et al., and Treutler and Ahlrichs. In this work, we re-examine the performance of the same set of grids in addition to the SG-0 grid and a benchmark grid. These grids are evaluated by integrating the Hartree–Fock electron density to calculate the number of electrons, dipole moment, potential energy, and Coulomb repulsion energy. Our results show that, except for the large benchmark grid, none of these grids were completely satisfactory.
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