cclib-users

[cclib-users] Forces from gaussian job (feature request)

[Hugh Chaffey-M. <hug...@ch...>]

Dear CCLib

as far as I can tell, there is no way to extract the forces from a Gaussian 
log file from a force calculation; that is, from a job with the "force" 
keyword.

Is this correct?

If so, I would happily code this feature (for gaussian).

Regards
Hugh Chaffey-Millar

-- 
_______________________________
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...

Re: [cclib-users] Forces from gaussian job (feature request)

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

Looking at http://cclib.sourceforge.net/wiki/index.php/Parsed_Data,
there's the hessian. Is this what you're looking for?

- Noel

2009/5/15 Hugh Chaffey-Millar <hug...@ch...>:
> Dear CCLib
>
> as far as I can tell, there is no way to extract the forces from a Gaussian
> log file from a force calculation; that is, from a job with the "force"
> keyword.
>
> Is this correct?
>
> If so, I would happily code this feature (for gaussian).
>
> Regards
> Hugh Chaffey-Millar
>
> --
> _______________________________
> 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...
>
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Re: [cclib-users] Forces from gaussian job (feature request)

[Hugh Chaffey-M. <hug...@ch...>]

On Friday 15 May 2009 15:01:09 Noel O'Boyle wrote:
> Looking at http://cclib.sourceforge.net/wiki/index.php/Parsed_Data,
> there's the hessian. Is this what you're looking for?

No. I'm looking for the vector dE/dx, i.e. the first derivatives of the energy 
with respect to atomic coordinates.

Regard
Hugh

Re: [cclib-users] Forces from gaussian job (feature request)

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

In that case, for sure we'd welcome the code.

- Noel

2009/5/16 Hugh Chaffey-Millar <hug...@ch...>:
> On Friday 15 May 2009 15:01:09 Noel O'Boyle wrote:
>> Looking at http://cclib.sourceforge.net/wiki/index.php/Parsed_Data,
>> there's the hessian. Is this what you're looking for?
>
> No. I'm looking for the vector dE/dx, i.e. the first derivatives of the energy
> with respect to atomic coordinates.
>
> Regard
> Hugh
>

Re: [cclib-users] Forces from gaussian job (feature request)

[Karol L. <kar...@gm...>]

Uh, seems I skipped over this part of the thread. Sorry for overlapping 
comments.

Karol

On Monday 18 May 2009 17:32:11 Noel O'Boyle wrote:
> In that case, for sure we'd welcome the code.
>
> - Noel
>
> 2009/5/16 Hugh Chaffey-Millar <hug...@ch...>:
> > On Friday 15 May 2009 15:01:09 Noel O'Boyle wrote:
> >> Looking at http://cclib.sourceforge.net/wiki/index.php/Parsed_Data,
> >> there's the hessian. Is this what you're looking for?
> >
> > No. I'm looking for the vector dE/dx, i.e. the first derivatives of the
> > energy with respect to atomic coordinates.
> >
> > Regard
> > Hugh

-- 
written by Karol Langner
Fri Jun 12 00:56:16 CEST 2009