[cclib-users] Fwd: Issue with moldenwriter

[David Z. <dfz...@gm...>]

Hi cclib Developers,
I encountered an issue with ccwrite when the outputype is set to 'molden'
or 'wfz'. The error and trace back are below. The issue appears to be with
handling spin-unrestricted orbital sets. Open shell systems give the error,
and closed shell systems generate only the alpha set, no beta. By checking
the attributes, ccread appears to read and parse the files (gamess.log)
perfectly. I've been able to write my own python script to use the ccread
output to generate correctly formatted molden files, but it's not obvious
to me why moldenwriter.py is passing the index error.

---------------------------------------------------------------------------

IndexError                                Traceback (most recent call
last)<ipython-input-50-a9f587f2ced0> in <module>     13
mldndest = join(root,mldndest)     14             gmslogObj =
ccread(gmslogpath)---> 15             mldnObj =
ccwrite(gmslogObj,'molden',mldndest)     16      17
~\.conda\envs\compchem\lib\site-packages\cclib\io\ccio.py in
ccwrite(ccobj, outputtype, outputdest, indices, terse, returnstr,
*args, **kwargs)    379                             indices=indices,
terse=terse,    380                             *args, **kwargs)-->
381     output = outputobj.generate_repr()    382     383     # If
outputdest isn't None, write the output to disk.
~\.conda\envs\compchem\lib\site-packages\cclib\io\moldenwriter.py in
generate_repr(self)    209     210
molden_lines.append('[MO]')--> 211
molden_lines.extend(self._mo_from_ccdata())    212     213         #
Omitting until issue #390 is resolved.
~\.conda\envs\compchem\lib\site-packages\cclib\io\moldenwriter.py in
_mo_from_ccdata(self)    164         spin = 'Alpha'    165         for
i in range(mult):--> 166             for j in
range(len(moenergies[i])):    167                 if has_syms:    168
                   lines.append(' Sym= %s' % syms[i][j])
IndexError: list index out of range

```

Sincerely,
Dave

David F. Zigler, Ph.D.
Assistant Professor
Department of Chemistry and Biochemistry
California Polytechnic State University
San Luis Obispo, CA
dfz...@gm...
Office:   805-756-2661

https://github.com/cpdfzigler