A study of the basis set dependence of the bifunctional expression of the non-interacting kinetic energy for atomic systems

In this study the atoms from H - Xe are examined, showing that the energy deviation between the bifunctional expression and the orbital-based kinetic energy density is of a few hundred millihartrees for a quadruple basis set, while it can reach the order of a few hartrees when employing basis sets of less quality.Graphical abstract

Source: Computational and Theoretical Chemistry - March 22, 2019 Category: Chemistry Source Type: research