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.
>
> 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.