Re: [cclib-devel] Forces from gaussian job (added feature)

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

Hello Hugh,

I've been testing the patch, and looking at the output of other comp
chem programs. I was thinking it might be better if you could extract
the section giving the forces in terms of cartesian coordinates, e.g.
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1          -0.012534744   -0.021754635   -0.008346094
    2          6           0.018984731    0.032948887   -0.038003451
    3          1          -0.002133484   -0.006226040    0.023174772
    4          1          -0.004316502   -0.004968213    0.023174772
 -------------------------------------------------------------------

Firstly, this seems to be available in the other comp chem log files I
looked at. Secondly, cclib has no concept of what the variables
describing the internal coordinates refer to. It might be possible to
also extract this information from the Gaussian log file, but that
opens up a lot of issues in relation to other software and all the
various types of internal coordinates.

What do you think?

- Noel

2009/5/29 Hugh Chaffey-Millar <hug...@ch...>:
> Dear Noel
>
> I've implemented the feature in the Gaussian parser. Please find attached the
> updated files and z-matrix and cartesian log files that it works for.
>
> The code creates two attributes grads and gradvars. The first is an ndarray of
> the gradients, the second is the names of the variables as a list of strings.
>
> Cheers
> Hugh
>
>
> --
> _______________________________
> Hugh Chaffey-Millar, Dr.
> Alexander von Humboldt Fellow
>
> Technische Universität München
> Fachgebiet Molekulare Katalyse
> Department Chemie
>
> Lichtenbergstr. 4
> 85747 Garching b. München
>
> Tel: +49 (0)89 289 13072
> hug...@ch...
>