publication . Article . 2005

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

Xin Xu;
Open Access
  • Published: 01 Jan 2005
  • Publisher: American Institute of Physics
  • Country: United States
Abstract
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 expected for Gaussian densities, we propose the X3LYP extended functional. We find that X3LYP significantly outperforms Becke three parameter Lee–Yang–Parr (B3LYP) for describing van der Waals and hydrogen bond interactions, while performing slightly better than B3LYP for predicting heats of formation, ionization potentials, electron affinities, proton affinities, and total atomic energies as validated w...
Subjects
free text keywords: Caltech Library Services, Atoms in molecules, Chemistry, Water dimer, Computational chemistry, Hybrid functional, Exchange interaction, Density functional theory, Ionization, Affinities, Atomic physics, van der Waals force, symbols.namesake, symbols
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publication . Article . 2005

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

Xin Xu;