|
The method of fitting the pseudopotentials to a Gaussian basis set
is described in Ref.
1.
Fits are reported in formats
suitable for the CRYSTAL and GAUSSIAN codes, and for
the GAMESS code. It is important to realise that the CRYSTAL and
GAUSSIAN fits are identical, and only the format of the files
differs. Unfortunately not all quantum chemistry codes can deal with
the large powers of r used to multiply the Gaussian functions.
GAMESS is one of the codes which does not currently support all of the
powers we would like to use and we have had to fit the pseudopotentials
with a more restricted basis set for use in GAMESS. This leads to some
loss of quality and the CRYSTAL/GAUSSIAN fits should be used whenever
possible.
Spin orbit potentials are also provided, in the standard Gaussian
parameterization.
For some of the atoms parameters for core polarization potentials
are also listed, from
"Many-body core-valence partitioning"
E.L. Shirley and R.M. Martin, Phys. Rev. B 47, 15413 (1993).
|
.gif){kind=small}
