Subject: CCL: How to calculate total local dipole used in TLSER

From: Jinsong Zhao <zh_jinsong-.at.-yahoo.com.cn>
Date: Tue, 2 Dec 2003 15:15:51 +0800 (CST)

Dear all,

As you know, the total local dipole \mu_{tot} has been introduced into
TLSER discriptor by G.R. Famini and L.Y. Wilson. The \mu_{tot} is
defined as the difference in charges of each atom in the bond, divided
by the length ofthe bond, and summed over all bonds in the molecule,
like following:

\mu_{tot}={1\over2}\sum_j\sum_k\vert q_j-q_k\vert \vert r_j-r_k\vert

However, how to calculate them in an automatic way? Thank you very much
for your help.

Best wishes,

Jinsong

=====
(Mr.) Jinsong Zhao
Ph.D. Candidate
School of the Environment
Nanjing University
No.22 Hankou Road, Najing 210093
P.R. China
E-mail: zh_jinsong-.at.-yahoo.com.cn

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