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