mitoraj mitoraj at chemia.uj.edu.pl
Sun May 1 23:11:13 CEST 2016

Hi, as you have noticed the ETS and EDA as implemented in the ADF are
different names of the same approach - the ETS was originally
developed by Tom Ziegler in 1979 with the name Extended Transition 
- then, for some reasons (I do not know why) this scheme was
also trated in literature as the EDA. The ETS differs
significantly as compared to Morokluma EDA! therefore I would
personally keep the name ETS as soon as the ADF program is concerned.


Mariusz Mitoraj

W dniu 2016-05-01 19:20, Sc Co napisał(a):
> Hi,
> I was wondering what the difference between the ETS scheme and EDA
> scheme is. After reading the articles by Mitoraj et al. _Inorg. 
> Chem.,
> 2011, 50 (6), pp 2168–2174_ and Bickelhaupt and Baerends _Kohn-Sham
> Density Functional Theory: Predicting and Understanding Chemistry, in
> Reviews in Computational Chemistry, Volume 15_, I could not find a
> difference in the way the individual energies are decomposed.
> Furthermore I was wondering whether performing ETS-NOCV on a stable
> molecule (not a TS) would yield the same results as EDA-NOCV. And 
> also
> whether it would give the same energy values as if I were not to use
> Thanks a lot for your help.

dr Mariusz Mitoraj
Department of Theoretical Chemistry
Faculty of Chemistry, Jagiellonian University
30-060 Krakow, Ingardena 3

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