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Date: Mon, 21 Aug 2000 06:08:55 -0700
From: "art'" <Arturas.Ziemys@vaidila.vdu.lt>
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To: chemistry@ccl.net
Subject: CCL: misfit of PES scans of G94W ... ???
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Hi, dear CCL'ers,

I have used the following non-standart route to calculate PES, including
6th layer to calculate MO for each point:

 1/38=1/1,8;
 2/12=2,17=6,18=5/2;
 3/11=9,25=1,30=1/1,2,3;
 4//1;
 5/5=2,6=3,7=512,38=4,44=35110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=1,28=1/1;
 1//8(1);
 99/9=1/99;
 2//2;
 3/11=9,25=1,30=1/1,2,3;
 4/5=5,16=2/1;
 5/5=2,6=3,7=512,38=4,44=35110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=1,28=1/1;
 1//8(-5);
 99/9=1/99;

There were two parametres, which were chosen to change during scans. The
problem : I have made the second scan for
the same system to test the results and found that the energies of heat
of formation, HOMO and other MO's WERE NOT
THE SAME ...! Why? The second testing scan had only few scan points as
it was only for test reason of the first one, but
these some chosen points were the same I have calculated before. It is
maybe worth to mention that the starting poit was
not the same as before in the first scan.

I think the answer may be there :

     1. The initial guess for the second test scan was different. As I
think the later steps takes the first initial guess,
     there maybe disagreement is the identical points of PES.
     2. Corse integrating grid (35110) and convergence (set to 3).
     3.  .... ? (your opinion)

The answers will be summurised.
Have a good day

A.Ziemys

*Vytautas Magnus Universitu          Ins. of Biochemistry
Dept. of Biology                             Lab. of Enzymatic chemistry

Vileikos 8                                       Mokslininku 12
LT-3035, Kaunas                           Vilnius
Lithuania                                         Lithuania