Decomposition of molecular integrals into physically meaningful atomic contributions by means of the Becke integration scheme requires some care with respect to the choice of suitable atomic size adjustments. Using a simple illustrative example, it is shown that the adjustment of cell boundaries, as originally proposed by considering Bragg-Slater atomic radii, does not provide reliable results. Alternatively, the positions of the bond critical points of the electron density can be adopted to define heteronuclear cutoff profiles which allow for a more reasonable atomic partition of the molecular electron density.
Decomposition of molecular integrals into atomic contributions via becke partitioning scheme: A caveat
Summa F. F.;Monaco G.;Zanasi R.
2021-01-01
Abstract
Decomposition of molecular integrals into physically meaningful atomic contributions by means of the Becke integration scheme requires some care with respect to the choice of suitable atomic size adjustments. Using a simple illustrative example, it is shown that the adjustment of cell boundaries, as originally proposed by considering Bragg-Slater atomic radii, does not provide reliable results. Alternatively, the positions of the bond critical points of the electron density can be adopted to define heteronuclear cutoff profiles which allow for a more reasonable atomic partition of the molecular electron density.File in questo prodotto:
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