Chemistry Reference
In-Depth Information
a
ρ
CASSCF
(r) −
ρ
HF
(r)
2
1
0
Fe
N
O
-1
-2
-2
0
2
4
6
8
b
ρ
DFT,BP86
(r) −
ρ
HF
(r)
2
1
0
-1
-2
-2
0
2
4
6
8
ρ
CASSCF
(r) −
ρ
DFT,BP86
(r)
c
2
1
0
-1
-2
-2
0
2
4
6
8
Fig. 4 Difference densities along the bonding axis of a linear Fe(NO)
2+
complex, for DKH(2,0)
calculations. (a)
r
CASSCF
(
r
)
r
HF
(
r
), (b)
r
DFT,BP86
(
r
)
r
HF
(
r
), and (c)
r
CASSCF
(
r
)
r
DFT,
BP86
(
r
). Values of positive difference correspond to
red solid lines
, whereas values of negative
difference are indicated by
blue dashed lines
and the
solid black line
denotes the region of zero-
difference. Contour lines are drawn at
2,
4,
8
10
n
e
˚
3
with
n
¼
2,
3,
4,
5. The
10
5
e
˚
3
and are then always doubled until
10
2
e
˚
3
contour values start at
2
8
0.05 e/Bohr
3
which already shows that the correlation effects on the electron
density are not very large as noted in the previous studies [
89
,
90
]. Around the
iron atom, the correlation density exhibits four minima on the bonding axis and the
