Orbitals in MOLPRO

Dave Moore dtmoore at rijnh.nl
Thu Mar 14 13:07:00 GMT 2002


>From my experiences, I expect that it is a problem with the normalization
scheme for the Dunning basis sets in MOLPRO.  I have found that in general
the MO coefficients are not normalized when Dunning basis sets are used, or
at least not with respect to the basis info that is given in the output
file.  I seem to remember reading something about a
renormalization/recontraction of the original Dunning sets (perhaps by
Davidson) that changed the normalization conditions, so I am not sure which
scheme is used by MOLPRO.
Anyway, you might want to try using a Pople basis (e.g. 6-311++G(3df,3pd))
with the CARTESIAN option... those give normalized MO coefficients for sure
.. at least for the s and p shells.  The d and f shells have a "known bug",
whereby the MO coeffs for particular CARTESIAN orbitals need to be
multiplied by a constant before they are correct.  The coefficients for the
SPHERICAL (i.e. 5D - 7F) polarization functions are even more messed up ..
anothe "known  bug", but I have heard from Peter Knowles that there will be
a patch released soon for 2002 that fixes these problems .. I don't know if
it will also fix the problems with the Dunning sets.

Hope this helps,

Dave Moore
Molecular Dynamics Group
FOM Institute - Edisonbaan 14
3439 MN Nieuwegein
the Netherlands
+31+30 609-6999

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