Re: [cclib-devel] Morokuma EDA analysis

[Adam T. <a-t...@st...>]

>> 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