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variance related properties.
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pop09 output: definition of
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pop09 output: definition of
Contents
Basin properties.
basin volume V(Ω
i
) = ∫
Ω
i
ρ(
r
)d
r
, for ELF ≥ 0.02
basin population
―
N(Ω
i
) = ∫
Ω
i
ρ(
r
)d
r
.
αβ pair population
―
Π
αβ
(Ω
i
, Ω
i
) = ∫
Ω
i
∫
Ω
i
π
αβ
(
r
,
r
′) d
r
d
r
′.
αα pair population
―
Π
αα
(Ω
i
, Ω
i
) = ∫
Ω
i
∫
Ω
i
π
αα
(
r
,
r
′) d
r
d
r
′.
ββ pair population
―
Π
ββ
(Ω
i
, Ω
i
) = ∫
Ω
i
∫
Ω
i
π
ββ
(
r
,
r
′) d
r
d
r
′.
variance 〈σ
2
(Ω
i
)〉 = ∫
Ω
i
∫
Ω
i
π(
r
,
r
′)d
r
d
r
′+
―
NΩ
i
−
―
N
2
(Ω
i
).
standard deviation σ(Ω
i
) = √{σ
2
(Ω
i
)}
integrated spin density S
z
(Ω
i
) = [1/2]∫
Ω
i
(ρ
α
(
r
) −ρ
β
(
r
))d
r
.
condensed Fukui functions f
+
, f
0
, f
−
〈f
−
〉
=
⌠
⌡
Ω
i
[ρ
N
(
r
)−ρ
N−1
(
r
)]d
r
〈f
+
〉
=
⌠
⌡
Ω
i
[ρ
N+1
(
r
)−ρ
N
(
r
)]d
r
〈f
0
〉
=
1
2
(〈f
−
〉+〈f
+
〉)
To get condensed Fukui set
IOP(99/18=1)
in Gaussian03 input file