@article {1703,
	title = {Localized and delocalized Is core-holes in DFT calculations},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {159},
	number = {1-3},
	year = {2007},
	note = {Chong, Delano P.},
	month = {Jun},
	pages = {94-96},
	abstract = {In DFT calculations of core-electron binding energies (CEBEs), one can use either localized or delocalized core-holes. In this Communication, we compare those two approaches applied to 20 molecules. The results indicate that the functional PW86-PW91, which gives excellent CEBEs for localized core holes, fails badly in treating delocalized core holes. The failure is probably quite general for all GGA functionals. The conclusion is obvious: one must use the localized core-holes when one uses Delta E(PW86-PW91) prediction for K-shell CEBEs. (c) 2007 Elsevier B.V. All rights reserved.},
	isbn = {0368-2048},
	url = {<Go to ISI>://000248107900014},
	author = {Chong, D. P.}
}
