Re: [cclib-users] Bug in reading MO values

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

Hello Jerome,

Thanks for reporting this.

Can you send us a .zip file containing the input and output files for
this calculation? Please note that we only fix bugs for files that are
in the public domain. If you are not happy with this, perhaps you
could create an example file with the same problem...

Regards,
   Noel

On 04/07/07, Jer...@sa...
<Jer...@sa...> wrote:
> Dear CCLib developpers,
>
> I noticed a bug when reading a gaussian log file when the energy of the d=
eepest orbital cannot fit in the formated 9 char .
> Maybe this is due to the 2 iodines in this molecule (di-iodophenyl) or to=
 the Dgauss DZVP basis set used.
>
> Of course the bug occures by the python command :
> float("**********"), in Logfile.parse.float(), line 188 of logfileparser.=
py
>
> Here is an extract of the gaussian output.
>  The electronic state is 1-A.
>  Alpha  occ. eigenvalues -- ********************-176.38175-176.37760-165.=
76438
>  Alpha  occ. eigenvalues -- -165.76230-165.76225-165.76023-165.75813-165.=
75807
>  Alpha  occ. eigenvalues --  -35.82446 -35.82036 -31.33591 -31.33183 -31.=
33009
>
> Kind regards.
> --
> J=E9r=F4me Kieffer (PhD)
> Molecular modeling @ RIC
> Sanofi-Aventis Sisteron
> Tel: +33 (0)4.92.33.31.98
>
>
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