[molpro-user] Atom in an electric field: why the error message?
PNPrice at lbl.gov
Mon Mar 16 21:10:20 GMT 2009
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.
Lawrence Berkeley National Laboratory
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