[molpro-user] explicit input / basis and ECP
mkorth at muenster.de
Tue Apr 24 08:37:46 BST 2007
Many thanks, it's working now!
> It seems that your input uses atomic units for coordinates, while
> geomtyp=xyz assumes angstroms. You could either translate to angstroms, or
> use z-matrix input with cartesian xyz (section 16.3.1 in manual). Let us
> know if this helps.
> > I would like to translate non-standard Turbomole basis and ECP
> > specifications into Molpro input. I tried to make use of the Molpro user
> > manual instructions and arrived at the following (which does not seem to
> > be correct, as Turbomole and Molpro give out different HF energies). Can
> > anyone give me a hint what's wrong?
> > Kind regards,
> > Martin
> > [...]
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