From: Christopher R. <cro...@uo...> - 2007-07-25 05:01:13
|
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 |