Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections.

  title={Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections.},
  author={Jeng-Da Chai and Martin Head-Gordon},
  journal={Physical chemistry chemical physics : PCCP},
  volume={10 44},
We report re-optimization of a recently proposed long-range corrected (LC) hybrid density functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include empirical atom-atom dispersion corrections. The resulting functional, omegaB97X-D yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions. Tests show that for non-covalent systems, omegaB97X-D shows slight improvement over other empirical dispersion-corrected density functionals, while… CONTINUE READING
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Density-Functional Theory of Atoms

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