The latest version of cclib (svn).
Gaussian 09 Single point output file works just fine, but same file from
g03 doesn't.
I console i see
Traceback (most recent call last):
File "/usr/local/lib/python2.7/dist-packages/qmforge/qmforge.py",
line 250, in fileOpen
self.open(str(filename))
File "/usr/local/lib/python2.7/dist-packages/qmforge/qmforge.py",
line 150, in open
data = parser.parse()
File
"/usr/local/lib/python2.7/dist-packages/cclib/parser/logfileparser.py",
line 221, in parse
self.extract(inputfile, line)
File
"/usr/local/lib/python2.7/dist-packages/cclib/parser/gaussianparser.py",
line 933, in extract
temp.append(float(part[j:j+10]))
ValueError: could not convert string to float: (B2)--O
If i change "(B2)--O" to "O" the it works too.
Unfortunately, molecule very big, so i can't do this for all orbitals :).
Best wishes,
PS.
--
Pavlo V. Solntsev
pavlo.solntsev at gmail.com
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