From chemistry-request*- at -*ccl.net Wed Jan 14 19:19:38 2004 Received: from mtiwmhc12.worldnet.att.net (mtiwmhc12.worldnet.att.net [204.127.131.116]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i0F0Jbc1013934 for ; Wed, 14 Jan 2004 19:19:37 -0500 Received: from zinc.fujitsu.com (201.denver-05rh15-16rt.co.dial-access.att.net[12.73.180.201]) by worldnet.att.net (mtiwmhc12) with SMTP id <2004011500201711200pmlvje>; Thu, 15 Jan 2004 00:20:18 +0000 Message-Id: <6.0.1.1.2.20040114171434.02c98398-.at.-postoffice.worldnet.att.net> X-Sender: mrmopac-.at.-postoffice.worldnet.att.net X-Mailer: QUALCOMM Windows Eudora Version 6.0.1.1 Date: Wed, 14 Jan 2004 17:18:39 -0700 To: chemistry-.at.-ccl.net From: "James J. P. Stewart" Subject: re. CCL:increasing optimization cycles in Mopac Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed X-Spam-Status: No, hits=2.6 required=7.0 tests=RCVD_IN_DYNABLOCK, RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Level: ** X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net >Rajarshi Guha asks: >Hi, > I'm trying to do a geometry optimization with Mopac 7.04. The keywords >I have specified are > >pm3 t=999999.9 ef hess=1 mmok let gnorm= > >However the cacluation does not end properly and I get the error: > >EXCESS NUMBER OF OPTIMIZATION CYCLES > >Looking through the Mopac manual I dont see anyway to increase the >number of optimization cycles. Does anybody know how can I increase the >number of cycles so that I can achieve the SCF field? Optimization cycles in MOPAC refer to geometry optimization, not to generating a self-consistent field. The job is apparently running correctly. I forget if MOPAC 7 supported the keyword "CYCLES=n", but you might try adding "CYCLES=99999" Jimmy Stewart