Chemistry Reference
In-Depth Information
the RDA. And this is the reason we ask anyone who applies the RDA, to return at a
time a nice example of a problem that was described or solved with it. These
examples will be collected and published as soon as enough interesting problems
(and solutions!) are collected. The focus is mainly on the characteristic distribution
of
d
f
(
r
0
), but any example is welcome. This will help beginners to become more
experienced and it will help the experienced to identify and possibly remove, but at
least to discuss sources of systematic errors, leading to more reliable charge-density
distributions for all.
Acknowledgments Thanks to Dr. Leusser for providing the refinement strategy for S(N
t
Bu)
3
.
Thanks to Dr. Herbst-Irmer for fruitful discussions on anharmonic motion. This work was
supported by the DFG (grant HE 4573/3-1).
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