Re: [Gausssum-help] Problem related to PDOC calculation

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

Hi Ajeet,

You don't open the groups.txt file directly. You need to place it in the
subdirectory gausssum3.0 as described in
http://gausssum.sourceforge.net/DocBook/ch06s02.html.

Regards,
- Noel

On 4 December 2017 at 09:28, Ajeet Singh <aje...@gm...> wrote:

> Dear Sir,
>
>       For the % contribution of a group to each molecular orbital (PDOS),
> I follow the procedure and I have made groups.txt file. However this file
> was not execute by GaussSum. The error is as: cclib does not recognize
> groups.txt as a valid log file. For your kind perusal, I am appending the
> snapshot of the error a long this e-mail.
>
>
> Thanking you,
>
>
> Regrads,
>
>
> Ajeet Singh
>
>
>
>
>
>
> *Dr. Ajeet Singh*M.Sc., Ph.D.,
> Division  of Advanced Materials Science,
> POSTECH,
> South Korea
> e-mail: aje...@gm...
> Google Scholar Page: http://scholar.google.co.in/citations?user=
> KDGOcbAAAAAJ
>