An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems

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Xu, Xin; Zhang, Qingsong; Muller, Richard P.; Goddard, William A., III;
  • Publisher: American Institute of Physics
  • Subject: Caltech Library Services

We derive here the form for the exact exchange energy density for a density that decays with Gaussian-type behavior at long range. This functional is intermediate between the B88 and the PW91 exchange functionals. Using this modified functional to match the form expecte... View more
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