The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee-Yang-Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional)]. X3LYP also leads to a good description of dipole moments,…

• NS
  National Science Foundation

  Awards: 20021002, 9985574
• UD
  U.S. Department of Energy
• NN
  National Natural Science Foundation of China

  Award: 20021002
• MO
  Ministry of Education of the People's Republic of China
• NI
  National Institutes of Health
• MU
  Multidisciplinary University Research Initiative
• OO
  Office of Naval Research
• DO
  Division of Chemistry
• AR
  Army Research Office