From chemistry-request # - at - # server.ccl.net Wed Jul 24 12:38:54 2002 Received: from hotmail.com ([207.68.163.176]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g6OGcsr13507 for ; Wed, 24 Jul 2002 12:38:54 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Wed, 24 Jul 2002 09:38:49 -0700 Received: from 158.227.161.44 by sea1fd.sea1.hotmail.msn.com with HTTP; Wed, 24 Jul 2002 16:38:48 GMT X-Originating-IP: [158.227.161.44] From: "Mus Musculus" To: CHEMISTRY;at;ccl.net Subject: opt=(StepSize=N) Does it work? Date: Wed, 24 Jul 2002 18:38:48 +0200 Mime-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1; format=flowed Message-ID: X-OriginalArrivalTime: 24 Jul 2002 16:38:49.0187 (UTC) FILETIME=[963DBB30:01C23330] Dear CCL's Just a short question. I've searched the ccl files and I found two messages > from people who had had the same problem, but unfortunately no answers. I'm trying to reduce the step size of a geometry optimization (I want to find a minimum) using the keyword opt(StepSize=N) as written in the g98 manual, but any time I try this, the calculation breaks with a syntax error. Is there a maximum or minimum value for N? What am I doing wrong? Thank you very much for your kind attention. Regards Viv _________________________________________________________________ Charle con sus amigos online usando MSN Messenger: http://messenger.msn.com