From owner-chemistry@ccl.net Thu Mar  5 03:15:01 2020
From: "Benoit Gearald ablux13[*]gmail.com" <owner-chemistry,server.ccl.net>
To: CCL
Subject: CCL: Fukui
Message-Id: <-53995-200305031314-18204-uC+My5p0mkFBfqLaE1BjrQ,server.ccl.net>
X-Original-From: "Benoit  Gearald" <ablux13_-_gmail.com>
Date: Thu, 5 Mar 2020 03:13:13 -0500


Sent to CCL by: "Benoit  Gearald" [ablux13]_[gmail.com]
Dear CCLers,

I would like enquire about the NPA (natural population analysis) when doing 
the Fukui calculations. For the cationic and anionic state of a molecule, 
in the output we can see there some tables (alpha and beta) of charge for 
each atom. Lets say for the anionic one, we can use the charges from the 
table given the total (in which the charge is -1) or from the table at the 
end in which also the charge is -1 (alpha). Please I need an explanation to 
make this clear in my mind.

Best regards,

Benoit