@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 = {://A1997XK87500006},
author = {Hu, C. H. and Chong, D. P. and Casida, M. E.}
}
@article {3631,
title = {Density functional calculation of core-electron binding energies of glycine conformers},
journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
volume = {74},
number = {6},
year = {1996},
note = {ISI Document Delivery No.: VA966Times Cited: 19Cited Reference Count: 23},
month = {Jun},
pages = {1005-1007},
type = {Article},
abstract = {Our recent procedure of computing accurate core-electron binding energies (CEBEs) with density-functional theory is applied to glycine conformers in this work. The procedure uses the unrestricted generalized transition-state model and a combined functional of Becke{\textquoteright}s 1988 exchange with Perdew{\textquoteright}s 1986 correlation. When a large basis set such as Dunning{\textquoteright}s correlation-consistent polarized valence quadruple zeta set is used, the average absolute deviation from experiment for the CEBEs of the most stable conformer of glycine is only 0.2 eV, compared with 18 eV for Koopmans{\textquoteright} theorem.},
keywords = {APPROXIMATION, BASIS-SETS, core-electron binding energies, DENSITY-FUNCTIONAL THEORY, GAS, GLYCINE, HAM-3, SEMIEMPIRICAL MO THEORY},
isbn = {0008-4042},
url = {://A1996VA96600029},
author = {Chong, D. P.}
}