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
>