Re: [cclib-users] Gaussian 09

[Pavlo S. <psolntse@d.umn.edu>]

Thank you for your direction. 
My small script works just fine. Unfortunately, i have some problem with
qmforge. But this is another story. 

Thanks again. 

Best. Pavel.




On Tue, 2010-08-17 at 16:31 +0100, Noel O'Boyle wrote: 
> 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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