From chemistry-request@server.ccl.net Mon Aug 21 05:58:07 2000 Received: from vytautas.vdu.lt (mail@vytautas.vdu.lt [193.219.38.33]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA26293 for ; Mon, 21 Aug 2000 05:58:04 -0400 Received: from vaidila.vdu.lt ([193.219.38.52] ident=root) by vytautas.vdu.lt with esmtp for chemistry@ccl.net id 13Qntv-0001uw-00; Mon, 21 Aug 2000 11:29:51 +0200 Received: from vaidila.vdu.lt (vejas.vdu.lt [193.219.38.82]) by vaidila.vdu.lt (8.9.3/8.9.3) with ESMTP id LAA21593 for ; Mon, 21 Aug 2000 11:29:50 +0200 (GMT) Message-ID: <39A0CF6E.BE40AD59@vaidila.vdu.lt> Date: Sun, 20 Aug 2000 23:42:55 -0700 From: "art'" X-Mailer: Mozilla 4.7 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 CC: CCL Subject: CCL: misfit of PES scans of G94W ... ??? References: <200008140732.JAA21112@josiah.phc.chalmers.se> <004f01c00837$e9b2b340$bd188489@nus.edu.sg> Content-Type: multipart/alternative; boundary="------------44E91A5F479051D16C8488CF" --------------44E91A5F479051D16C8488CF Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit 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 --------------44E91A5F479051D16C8488CF Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit 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 --------------44E91A5F479051D16C8488CF--