From owner-chemistry@ccl.net Tue Feb 14 15:25:00 2017
From: "Andrew Jackson andrew.jackson---solvay.com" <owner-chemistry[#]server.ccl.net>
To: CCL
Subject: CCL: tips on geometry optimization of ionic compounds
Message-Id: <-52639-170214152350-16722-hTitDK8LdE2528rtmp+xtg[#]server.ccl.net>
X-Original-From: "Andrew  Jackson" <andrew.jackson()solvay.com>
Date: Tue, 14 Feb 2017 15:23:48 -0500


Sent to CCL by: "Andrew  Jackson" [andrew.jackson#,#solvay.com]
Hi all-

I'm contemplating effective strategies for optimizing ionic compounds (say a 
bis quaternary ammonium compound with oxalate).

Can DFT be used for this?  How do I arrange the two ions?  Can I calculate an 
ionic bond strength?

Looking for any an all advice.

Thanks!
Andrew