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

Abstract

The Liu–Parr–Nagy (LPN) analysis was applied to the spin density at a nucleus ρ s(0), for the first row atoms from carbon to fluorine and the diatomic hydrides, CH, NH, and OH. The LPN ρ s(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 ρ s(0) values among the employed functional forms, and among basis sets.