Dear all,
I found the following information in the output of my first stage resp
fit. I know the first column is the atom serial number, but what do the
followed three digit stand for? Can anybody who knows please tell me?
Thanks!
===========================================
there are 3 charge constraints:
1 1 0 1
2 1 0 1
3 1 0 1
4 1 0 1
5 1 0 1
6 1 0 1
7 0 0 1
8 0 0 1
9 0 0 1
10 0 0 1
11 0 0 1
12 0 0 1
13 0 0 1
14 0 0 1
15 0 0 1
16 0 0 1
17 0 1 1
18 0 1 1
19 0 1 1
20 0 1 1
21 0 1 1
22 0 1 1
=======================================
--
JunJun Liu
College of Chemistry
Central China Normal University
WuHan 430079
P.R. China
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Received on Fri May 26 2006 - 21:05:19 PDT
