Core-electron binding energies (CEBEs) computed within a Δself-consistent field approach require large basis sets to achieve convergence with respect to the basis set limit. It is shown that supplementing a basis set with basis functions from the corresponding basis set for the element with the next highest nuclear charge (Z + 1) provides basis sets that give CEBEs close to the basis set limit. This simple procedure provides relatively small basis sets that are well suited for calculations where the description of a core-ionised state is important, such as time-dependent density functional theory calculations of X-ray emission spectroscopy.
- Basis set
- Core-electron binding energies
- Density functional theory
- X-ray photoelectron spectroscopy
ASJC Scopus subject areas
- Physics and Astronomy (all)
- Physical and Theoretical Chemistry