Re: [cclib-devel] Morokuma EDA analysis

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

Sure, Morokuma decomposition would be great. In fact, I was looking
for this a couple of years ago during my PhD. I think that it's built
into GAMESS, but not in Gaussian, so I tried to run my calculation
with GAMESS but it failed to converge. And that was the end of that...

This does mean, at least, that we can compare our implementation with
an available one.

Noel

On 25/07/07, Karol Langner <kar...@kn...> wrote:
> >>> Hi,
> >>>
> >>> Has anyone considering implementing Ziegler-Morokuma energy
> >>> decomposition analysis into cclib? I don't know everything that is
> >>> involved in the calculation off hand, but I don't think it would
> >>> be an
> >>> enormous job considering that CDA is already implemented. It's
> >>> something
> >>> I would consider doing, once I'm done with the turbomole binding.
> >>>
> >>> Chris
> >>
> >> I would be very interested in this, but I don't share your enthusiasm
> >> about how easy it would be.
> >
> > I must admit I've never heard of this EDA. How does it differ from
> > CDA, and what exactly is involved? Do you have a link to a paper or
> > website?
> >
> > Adam
>
> I don't have the time to dig anything up right now - I can come back to it
> in a few days.
>
>
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