Re: [cclib-users] Gaussian 09

[Noel O'B. <bao...@gm...>]

Does the development version work for you? See the instructions at
http://cclib.sourceforge.net/wiki/index.php/Install#Getting_the_latest_version

- Noel

On 17 August 2010 16:25, Pavlo Solntsev <psolntse@d.umn.edu> wrote:
> I use MOForge and found what its doesn't read output file from
> Gassian09. I also wrote very simple script:
> #!/usr/bin/python
>
> import sys
> from cclib.parser import ccopen
> from cclib.progress  import TextProgress
> import logging
>
> progress = TextProgress()
> myfile = ccopen(sys.argv[1],progress,logging.ERROR)
>
> data = myfile.parse()
> coord = data.atomcoords
>
> print "Number of atoms is %d " % data.natom
> print "Mult = %d " % data.mult
> print "NMO = %d" % data.nmo
>
> for j in range(0,  data.natom):
>  print "%f\t\t%f\t\t%f" % (coord[-1,  j, 0] ,  coord[-1,  j, 1],
> coord[-1,  j, 2])
>
> # END
> This script works fine with Gaussian 03 files, but with Gaussian 09 i
> got error:
> [----------]   0%    QM convergenceTraceback (most recent call last):
>  File "./hello.py", line 11, in <module>
>    data = myfile.parse()
>  File
> "/usr/local/lib/python2.6/dist-packages/cclib/parser/logfileparser.py",
> line 221, in parse
>    self.extract(inputfile, line)
>  File
> "/usr/local/lib/python2.6/dist-packages/cclib/parser/gaussianparser.py",
> line 851, in extract
>    atomname = "%s%s" % (parts[2], parts[1])
> IndexError: list index out of range
> # END
>
> and script stopped. Are you going to make Gaussian 09 files working in
> the cclib or you already done this? How can i fix this problem?
>
> Best, Pavlo.
>
>
>
>
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