Re: [cclib-users] A question about LPA

[Adam T. <ate...@gm...>]

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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