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

[Julien I. <jul...@gm...>]

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