Re: [cclib-users] Error when reading ORCA output file for AM1 calculations

[Karol M. L. <kar...@gm...>]

Hi Julien,

First of all, hello and thanks for reporting your problem!

It might be a simple difference in the formatting of the output that we have
not covered in our parser. If you provide us with an example output file
that causes this problem, I am quite certain this could be fixed. We need your
consent to use this file in the public domain.

Cheers,
Karol

On Sep 03 2013, Julien Idé wrote:
> Dear cclib staff,
> 
> I am a new cclib user. I have already managed to read ORCA ouput files for
> some DFT calculations to extract DFT orbitals and compute electronic
> couplings between molecular fragments (Using Numpy).
> I am now trying to do exactly the same calculation, using the same python
> script, for AM1 calculations. However, it seems that cclib cannot read
> properly the ORCA output file for AM1 calculations. I get the following
> error message:
> 
> Traceback (most recent call last):
>   File "CT3x3_ORCA.py", line 45, in <module>
>     orcaData= orcaOut.parse()
>   File "/usr/lib/python2.6/site-packages/cclib/parser/logfileparser.py",
> line 221, in parse
>     self.extract(inputfile, line)
>   File "/usr/lib/python2.6/site-packages/cclib/parser/orcaparser.py", line
> 274, in extract
>     self.aooverlaps = numpy.zeros( (self.nbasis, self.nbasis), "d")
> AttributeError: 'ORCA' object has no attribute 'nbasis'
> 
> Could you please tell me what I am missing here. Why this script doesn't
> work for ORCA AM1  outputs while it was working properly for ORCA DFT
> outputs.
> 
> Best regards,
> 
> Julien

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-- 
written by Karol M. Langner
Tue Sep  3 14:17:04 EDT 2013