Re: [cclib-users] A question about LPA

[Martin R. <mar...@gm...>]

Hi Adam,

Unfortunately Int=ultrafine doesn't do anything. Neither does smaller basis
sets (tried cc-pVTZ and cc-pV5Z). Since the exact same error occurs for Oh
systems, but goes away upon distortion to C3v, it seems like something else
is wrong.

Best,
Martin

On Mon, Jan 16, 2012 at 10:43 AM, Adam Tenderholt <ate...@gm...>wrote:

> Hi Martin,
>
> Any idea what happens if you use Int=UltraFine? Does this error still
> appear for the diatomic with smaller basis sets? What about with for
> cc-pV5Z?
>
> Adam
>
>
> On Thu, Jan 12, 2012 at 3:56 PM, Martin Rahm <mar...@gm...>
> wrote:
> > Hello again,
> >
> > I've come across another case of the "complex number" error. This time
> in a
> > very small diatomic.
> >
> > Running LPA on a M062X/cc-pwCV5Z wave function of ClF, and gets this
> error:
> >
> > [LPA <cclib.parser.data.ccData object at 0x1015ba1d0> INFO] Creating
> > attribute aoresults: [array[2]]
> >
> /Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages/cclib/method/lpa.py:99:
> > ComplexWarning: Casting complex values to real discards the imaginary
> part
> >   self.aoresults[spin][i] = numpy.multiply(temp1, temp2).astype("d")
> >
> > This is quite cumbersome, since there is really no way of breaking
> symmetry
> > of a linear molecule (which solved the problem for larger molecules)!
> >
> > I've attached my log file, and also my script just in case.
> >
> > I hope you have a quick fix :)
> >
> > Best regards,
> > Martin
> >
> >
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