A. Perera

A note on the accuracy of spin-densities from Kohn-Sham Density Functional Theory

Quantifying the magnetic properties of open-shell molecules is a common task in chemistry and is increasingly performed in silico using Kohn-Sham density functional theory (KS-DFT). Previous work demonstrates that the predictive accuracy of a few functionals for one such property - hyperfine coupling constants (HFCCs)...