@article {5195,
	title = {PW86-PW91 density functional calculation of vertical ionization potentials: Some implications for present-day functionals},
	journal = {International Journal of Quantum Chemistry},
	volume = {81},
	number = {1},
	year = {2001},
	note = {ISI Document Delivery No.: 380EFTimes Cited: 14Cited Reference Count: 50},
	month = {Jan},
	pages = {34-52},
	type = {Article},
	abstract = {A total of 181 vertical ionization potentials (VIPs) of 41 molecules were calculated by density functional theory (DFT) employing the Perdew-Wang 1986 (PW86) exchange and Perdew-Wang 1991 (PW91) correlation functionals and using the aug-cc-pV5Z basis and experimental ground-state geometries. The overall average absolute deviation (AAD) from experiment was found to be 0.55 eV and only 0.31 eV for linear molecules but 0.86 eV for nonplanar molecules. A number of VIPs were in error by over 2 eV. In particular, DFT performed most poorly when ionization was from an orbital with highly varying density gradients (which arise from the orbital{\textquoteright}s shape or compactness or through its density being distributed over a number of atoms). Indications are that many or all present-day functionals suffer from the same failings. (C) 2001 John Wiley \& Sons, Inc.},
	keywords = {ACCURATE, AROMATIC MOLECULES, CORRELATED MOLECULAR CALCULATIONS, DFT, EXCHANGE-ENERGY, functionals, GAUSSIAN-BASIS SETS, HE(II) PHOTOELECTRON-SPECTRA, ionization potential, ORGANIC-MOLECULES, PHOTO-ELECTRON SPECTRA, PW86, PW91, SPECTROSCOPY, WAVE-FUNCTIONS},
	isbn = {0020-7608},
	url = {<Go to ISI>://000165685400007},
	author = {Shapley, W. A. and Chong, D. P.}
}
@article {3999,
	title = {The parametrized second-order Green function times screened interaction (pGW2) approximation for calculation of outer valence ionization potentials},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {85},
	number = {1-2},
	year = {1997},
	note = {ISI Document Delivery No.: XK875Times Cited: 6Cited Reference Count: 44},
	month = {Apr},
	pages = {39-46},
	type = {Article},
	abstract = {In this paper we introduce a parameter to the second-order Green function times screened-interaction of Hedin{\textquoteright}s (GW2). The valence ionization potentials (IPs) predicted by the parametrized GW2 (pGW2) scheme compare well with experiment for a collection of 45 valence IPs for 13 small molecules. With the cc-pVTZ basis set the average absolute deviation between theoretical prediction and experiment is 0.25 eV. With the smaller cc-pVDZ basis set using the option scaling parameter (0.48) obtained from the cc-pVTZ basis set, the average absolute deviation is 0.32 eV. We have also calculated the 10 valence IPs of glycine at the geometries of its two lowest energy conformers. Our results confirm that comformer I is the global minimum, The predicted valence IPs of glycine I agree excellently with experiment (average absolute deviation 0.20 eV), and lead to are assignment of the photoelectron spectrum. (C) 1997 Elsevier Science B.V.},
	keywords = {CONFIGURATION-INTERACTION, ELECTRON CORRELATION, ENERGIES, GLYCINE, Green function method, interaction, ionization potential, MOLECULES, PHOTOELECTRON-SPECTRA, QUASI-PARTICLE, QUASIPARTICLE, screened, SELF-ENERGY, SEMICONDUCTORS, SPECTROSCOPY},
	isbn = {0368-2048},
	url = {<Go to ISI>://A1997XK87500006},
	author = {Hu, C. H. and Chong, D. P. and Casida, M. E.}
}
