Chemistry Reference
In-Depth Information
iterative SCF solution of the corresponding Kohn-Sham eigenvalue
equations, much as we did for the HF equations of Chapter 7:
KS
h
ð
8
:
14
Þ
ðrÞf
i
ðrÞ¼«
i
f
i
ðrÞ
i
¼
1
;
2
; ...;
n
KS
where h
is the one-electron Kohn-Sham Hamiltonian (8.12).
With the best functionals available to date it is possible to obtain bond
lengths within 0.01A
for the diatomic molecules of the first-row atoms,
and atomization energies within about 3 kcal mol
1
, at a cost which is
sensibly lower than MP4 or other equivalent calculations.
