Re: [cclib-users] A question about LPA

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

Hi Martin,

Thanks for the info and logfile. A fix isn't immediately apparent to
me, so I will (unless Noel or Karol get to it first) have to spend
some time figuring out what is going on. I probably can't get to it
for a few weeks though.

Adam


On Mon, Jan 16, 2012 at 1:00 PM, Martin Rahm <mar...@gm...> wrote:
> 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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