From chemistry-request@server.ccl.net Fri Apr 12 07:28:40 2002 Received: from ciril.fr ([193.50.27.66]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3CBSdj09748 for ; Fri, 12 Apr 2002 07:28:40 -0400 Received: from host20.lctn.uhp-nancy.fr (host20.lctn.uhp-nancy.fr [193.50.239.24]) by ciril.fr (8.12.3/8.12.3/Guy-23-01-2002) with ESMTP id g3C7qAT0027037; Fri, 12 Apr 2002 09:52:11 +0200 (METDST) Received: from lctn.uhp-nancy.fr (host23.lctn.uhp-nancy.fr [193.50.239.30]) by host20.lctn.uhp-nancy.fr (AIX4.3/8.9.3/8.9.3) with ESMTP id JAA16430; Fri, 12 Apr 2002 09:53:38 +0200 Sender: assfeld@host20.lctn.uhp-nancy.fr Message-ID: <3CB68F8C.FB09701E@lctn.uhp-nancy.fr> Date: Fri, 12 Apr 2002 09:41:00 +0200 From: Xavier ASSFELD Organization: Chimie Theorique X-Mailer: Mozilla 4.51i [en] (X11; I; AIX 4.3) X-Accept-Language: en MIME-Version: 1.0 To: Zhen Xie , CCL Subject: Re: CCL:Re: about PES scan References: <200204111458.WAA24867@mx1.ustc.edu.cn> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Virus-Scanned: by amavisd-milter arcturus (http://amavis.org/) Hello, You have too much variables for what you wanna do. Since you optimize the geometry at each step, you will end at the same final structure 600 times! If you want to scan the CC distance in C2H2, you need to freeze variable. In fact the only variable that needs to be optimized is the CH bond distance. You could try this input file: #p uhf/6-311g** opt=z-matrix nosymm pes scan yique 0.2-0.002 0 1 X X 1 xx C 1 cx1 2 acx1 C 2 cx2 1 acx2 3 da1 H 3 ch1 1 ach1 2 da2 H 4 ch1 2 ach2 1 da3 xx 0.5 S 600 0.002 ch1=1.0 cx1=2.0 cx2=2.0 acx1=90. acx2=90. ach1=90. ach2=90. da1=0. da2=180. da3=180. Hope this helps. -- ...Xav Ast. Pr. Xavier Assfeld Xavier.Assfeld@lctn.uhp-nancy.fr Laboratoire de Chimie theorique (T) 33 3 83 91 21 49 Universite Henri Poincare (F) 33 3 83 91 25 30 F-54506 Nancy BP 239 http://www.lctn.uhp-nancy.fr