Re: [cclib-devel] Morokuma EDA analysis

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

> 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.

Cheers,
Karol