Chemistry Reference
In-Depth Information
Fig. 2 DKH2-HF molecular orbitals 14-26 of the linear Fe(NO)
2+
complex, which were used in
the CAS(13,13) calculation
Fig. 3 DKH2-HF molecular orbitals 14-26 of the bent Fe(NO)
2+
complex, which were used in the
CAS(13,13) calculation
the CASSCF reference to analyze to which extent correlation effects are covered by
(semi-empirical) DFT.
The correlation density
r
CASSCF
(
) in the plane of the bonding axis for
the linear nitrosyl complex is shown in Fig.
4a
. It takes values between
r
)
r
HF
(
r
0.10 and
