Liu-Parr-Nagy analysis on density functional theory calculations of spin densities in first-row atoms and diatomic hydrides

The Liu-Parr-Nagy (LPN) analysis was applied to the spin density at a nucleus ρs(0), for the first row atoms from carbon to fluorine and the diatomic hydrides, CH, NH, and OH. The LPN ρs(0) values for these radicals, were obtained with ab initio UHF and DFT calculations. In the DFT calculations, several fundamental exchange- and correlation-functionals were used with their combined or non-combined forms. Furthermore, various basis sets were also used. It can be shown that the LPN analysis presents the clear information to understand the differences of the ρs(0) values among the employed functional forms, and among basis sets.