[molpro-user] Atom in an electric field: why the error message?
kipeters at wsu.edu
Tue Mar 17 05:56:37 GMT 2009
I think for the atom you need to turn symmetry off, since the dipole
field in the z-direction will break symmetry. In your molecular case,
you only tried a field in the z-direction, which would not break your
linear molecule symmetry.
On Mar 16, 2009, at 2:10 PM, Phillip Price wrote:
> I am a new Molpro user.
> It doesn't get much simpler than this: I'm trying to calculate atomic
> and molecular polarizabilities, by looking at either energies or
> dipoles as a function of field. Oddly (to me) things seem to work
> fine with molecules that I have tried, but not with atoms. For
> example, hydrogen atom in an electric field:
> This works fine.
> This generates an error:
> ?ERROR: FINITE FIELD PERTURBATION OPERATOR DMZ NOT TOTALLY SYMMETRIC
> I have also tried Li and O, with the same error.
> If I try this with a hydrogen _molecule_ instead of a hydrogen _atom_,
> there's no problem: Molpro runs without error and generates sensible
> This makes me think that with an atom, Molpro expects spherical
> symmetry and generates an error when it doesn't find it, but with a
> molecule it doesn't expect symmetry anyway so there is no problem.
> But I don't actually know that that is the issue. And more to the
> point, I have tried specifying symmetry (using SET,SYMMETRY=Z for
> example) with no success.
> Can someone point me the right direction? I would appreciate it.
> By the way, I am running Molpro 2006.1, because that is what is
> available on my lab's mainframe. I can switch to a more recent version
> if I have to, if that is the problem.
> Thanks in advance for any help.
> Phil Price
> Lawrence Berkeley National Laboratory
> Molpro-user mailing list
> Molpro-user at molpro.net
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