CCL: QTAIM Delocalisation Index and NNA

["Tobias Kraemer" <tobias.kraemer|a|mu.ie>]

 Sent to CCL by: "Tobias  Kraemer" [tobias.kraemer!^!mu.ie]
 Dear Tian and all,
 Thank you very much for your comment and pointing me towards Mayer/Fuzzy bond
 orders. I will have a
 read of the reference you provided, since I was not aware of the similarity
 between these particular bond
 orders and the DI. Our group is using MultiWfn quite frequently, and I would
 agree that it really is helpful
 program that can do a lot of useful things. Thanks to everyone for coming in on
 the discussion on file
 formats, its certainly useful to know that MultiWfn can handle all of these
 (although we done use Firefly
 and GAMESS much)
 As far as my original question here in this forum is concerned, I have found the
 answer in another paper
 (hidden in a footnote). This was also confirmed by Todd A. Keith (author of
 AIMALL). I wanted to share
 this here: the effective DI could be approximated as follows, under the
 assumption that we split the
 population of the NNA equally between the two neighbouring centres (ANNAB):
 DI(A,B)eff = DI(A,B) + 0.5*DI(A,NNA) + 0.5*DI(B,NNA) + 0.5*LI(NNA)
 This was a very useful discussion, I am grateful for everyones comments.
 Best wishes
 Tobias