Re: [cclib-devel] frequency displacements?

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

Well, they're not really coordinates are they, they are delta
coordinates, if you know what I mean. But I see what you mean; vibcart
gives the impression it's coordinates too.

I was also thinking about vibdisp, i.e. vibrational displacement
vectors. Or even vibvects. Maybe one of these is better. What do you
think?

BTW, it's done for GAMESS now too, and I've added testvib.py, to do a
single test of the dimensions. I need to remove the 6 rotations and
translations (i.e. 3N-6) from the list of vibrations for GAMESS,
though.

Noel

On 27/11/06, Adam Tenderholt <a-t...@st...> wrote:
> > Absolutely...it's been on things-to-do for some time...why don't we
> > actually do it? I've started the balling rolling with extracting the
> > 'vibcarts' for Gaussian, plus the wiki entries.
>
> Is there a reason you chose 'vibcarts'? I would have thought
> 'vibcoords' would make more sense as we have 'atomcoords'? Just a
> thought....
>
> Adam
>
>