Toward reliable density functional metho
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Adamo, Carlo; Barone, Vincenzo
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Article
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1999
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American Institute of Physics
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English
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We present an analysis of the performances of a parameter free density functional model (PBE0) obtained combining the so called PBE generalized gradient functional with a predefined amount of exact exchange. The results obtained for structural, thermodynamic, kinetic and spectroscopic (magnetic, inf