Basis sets for the calculation of core-electron binding energiesTools Hanson-Heine, Magnus W.D., George, Michael W. and Besley, Nicholas A. (2018) Basis sets for the calculation of core-electron binding energies. Chemical Physics Letters, 699 . pp. 279-285. ISSN 0009-2614 Full text not available from this repository.AbstractCore-electron binding energies (CEBEs) computed within a !self-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.
Actions (Archive Staff Only)
|
Tools
Tools
