@article {3276,
	title = {ACCURATE CALCULATION OF CORE-ELECTRON BINDING-ENERGIES BY THE DENSITY-FUNCTIONAL METHOD},
	journal = {Chemical Physics Letters},
	volume = {232},
	number = {5-6},
	year = {1995},
	note = {ISI Document Delivery No.: QE867Times Cited: 67Cited Reference Count: 26},
	month = {Jan},
	pages = {486-490},
	type = {Article},
	abstract = {Using a basis set of atomic natural orbitals of valence triple-zeta plus double polarization quality, the core-electron binding energies (CEBEs) of HF, H2O, N-2 and CO were computed by the deMon density-functional program with a combined functional of Becke{\textquoteright}s exchange (B88) with Perdew{\textquoteright}s correlation (P86). Of four different versions of the transition-state method tested, the unrestricted generalized transition-state (uGTS) model showed most promise. Two other functionals were tested but found to be inferior to the B88/P86 combination. The molecules HCN, CO2 and H2CO were added in the comparative study of basis set convergence. The best procedure found (the uGTS model using B88/P86 functional with Dunning{\textquoteright}s cc-pV5Z basis set) was applied to other molecules. The average deviation from experiment for 20 computed CEBEs is 0.23 eV.},
	keywords = {APPROXIMATION, ATOMS, BASIS-SETS, EXCHANGE-ENERGY},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1995QE86700011},
	author = {Chong, D. P.}
}
