From chemistry-request@www.ccl.net Tue Aug 11 18:36:49 1998 Received: from hotmail.com (f128.hotmail.com [207.82.251.7]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id SAA26410 Tue, 11 Aug 1998 18:36:48 -0400 (EDT) Received: (qmail 17790 invoked by uid 0); 11 Aug 1998 22:36:20 -0000 Message-ID: <19980811223620.17789.qmail@hotmail.com> Received: from 128.102.199.140 by www.hotmail.com with HTTP; Tue, 11 Aug 1998 15:36:19 PDT X-Originating-IP: [128.102.199.140] From: "Artiben Taylor" To: chemistry@www.ccl.net Subject: Optimization problem Date: Tue, 11 Aug 1998 15:36:19 PDT I am trying to optimize a structure with opt=(tight,maxcyc=100). But the geometry is not converging. After 4 converging point it comes back to the original point. Item Value Threshold Converged? Maximum Force .000018 .000015 NO RMS Force .000008 .000010 YES Maximum Displacement .009113 .000060 NO RMS Displacement .003305 .000040 NO Kind of trapped in a loop. I tried to reoptimize the geometry by changing little. But it doesnt help. In another probelm, I am getting YES flags for the optimization but in the frequency calculation I am getting the RMS as NO. I would appreciate to receive your comments. Thanks. Artiben. ______________________________________________________ Get Your Private, Free Email at http://www.hotmail.com