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The failure of generalized gradient approximations (GGAs) and meta-GGAs for the two-center three-electron bonds in He-2(+), (H2O)(2)(+), and (NH3)(2)(+)

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  • <P>The Radical Cations He-2(+) (H2O)(2)(+)
  • And (Nh3)(2)(+) With Two-Center Three-Electron A-A Bonds Are Investigated At The Configuration Inter
  • Accurate Kohn-Sham (Ks)
  • Generalized Gradient Approximation (Gga)
  • And Meta-Gga Levels
  • Assessment Of Seven Different Gga And Six Meta-Gga Methods Shows That The A(2)(+) Systems Remain A D
  • All Methods Tested Consistently Overestimate The Stability Of A(2)(+): The Corresponding D-E Errors
  • (H2O)(2)(+) &Gt
  • (Nh3)(2)(+)
  • Upon Comparison To The Energy Terms Of The Accurate Kohn-Sham Solutions
  • The Approximate Exchange Functionals Are Found To Be Responsible For The Errors Of Gga-Type Methods
  • Which Characteristically Overestimate The Exchange In A(2)(+)
  • These So-Called Exchange Functionals Implicitly Use Localized Holes
  • Such Localized Holes Do Occur If There Is Left-Right Correlation
  • I
  • E
  • The Exchange Functionals Then Also Describe Nondynamical Correlation
  • However
  • In The Hemibonded A(2)(+) Systems The Typical Molecular (Left-Right
  • Nondynamical) Correlation Of The Two-Electron Pair Bond Is Absent
  • The Nondynamical Correlation Built Into The Exchange Functionals Is Then Spurious And Yields Too Low
  • </P>


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