[ADF-LIST] ETS and EDA

Sc Co secom1947 at yahoo.com
Sun May 1 19:20:52 CEST 2016

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 ETS-NOCV.
Thanks a lot for your help.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.scm.com/pipermail/adflist/attachments/20160501/cda4d215/attachment.html>


More information about the ADFlist mailing list