@article {3632,
	title = {Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. Twelve test cases and application to three C2H4O2 isomers},
	journal = {Chemical Physics Letters},
	volume = {249},
	number = {5-6},
	year = {1996},
	note = {ISI Document Delivery No.: TW650Times Cited: 43Cited Reference Count: 19},
	month = {Feb},
	pages = {491-495},
	type = {Article},
	abstract = {A scaling procedure based on Clementi and Raimondi{\textquoteright}s rules for atomic screening was proposed for atomic orbital basis sets in the unrestricted generalized transition state (uGTS) model of density functional calculation of core-electron binding energies (CEBEs). The exchange-correlation potential is based on a combined functional of Becke{\textquoteright}s exchange (B88) and Perdew{\textquoteright}s correlation (P86). This proposal was tested on CEBEs of twelve small molecules, including F-2, N-2 and H2O, and applied to the computation of CEBEs of three isomers of C2H4O2: acetic acid (CH3COOH), methyl formate (HCOO-CH3), and glycolic aldehyde (CH2OHCHO). In all cases, the new scaled pVTZ basis performs almost as well as the much larger cc-pV5Z and the average absolute difference between the results from the scaled pVTZ and estimated complete basis set limits is O.04 eV.},
	keywords = {APPROXIMATION, ATOMS, BORON, NEON, OPTIMIZATION},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1996TW65000029},
	author = {Chong, D. P. and Hu, C. H. and Duffy, P.}
}
