From owner-chemistry@ccl.net Sat Jul 11 20:26:00 2009
From: "Qing Shao shaoqingfly1981..gmail.com" <owner-chemistry]=[server.ccl.net>
To: CCL
Subject: CCL: How to calculate the partial charge from quantum mechanism
Message-Id: <-39749-090710212750-16331-upwbb9TZarHH3+Dy6nmO8w]=[server.ccl.net>
X-Original-From: "Qing  Shao" <shaoqingfly1981**gmail.com>
Date: Fri, 10 Jul 2009 21:27:46 -0400


Sent to CCL by: "Qing  Shao" [shaoqingfly1981,,gmail.com]
Hi cclers,   
    I want to calculate the partial charge of some aromatic compound with quantum mechansim and use them in classical molecular simulation. As I am newbie in quantum, it would be very appreciate if anyone could tell me how to get the partial charge from quantum calculation. I know that we can get Mulliken charge or lowdin charge. What are the difference between them and the partial charge?
   Thanks
Qing