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Basin properties.


  1. basin volume V(Ωi) = ∫i ρ(r)dr, for ELF ≥ 0.02
  2. basin population N(Ωi) = ∫i ρ(r)dr.
  3. αβ pair population Παβ(Ωi, Ωi) = ∫iiπαβ(r, r′) drdr′.
  4. αα pair population Παα(Ωi, Ωi) = ∫iiπαα(r, r′) drdr′.
  5. ββ pair population Πββ(Ωi, Ωi) = ∫iiπββ(r, r′) drdr′.
  6. variance 〈σ2(Ωi)〉 = ∫iiπ(r, r′)drdr′+ NΩiN2(Ωi).
  7. standard deviation σ(Ωi) = √{σ2(Ωi)}
  8. integrated spin density Sz(Ωi) = [1/2]∫iα(r) −ρβ(r))dr.
  9. condensed Fukui functions f+, f0, f
    〈f
    =



    i 
    N(r)−ρN−1(r)]dr
    〈f+
    =



    i 
    N+1(r)−ρN(r)]dr
    〈f0
    =
    1

    2
    (〈f〉+〈f+〉)
    To get condensed Fukui set IOP(99/18=1) in Gaussian03 input file