From chemistry-request _-at-_)ccl.net Wed Jan 14 16:57:28 2004 Received: from f04n07.cac.psu.edu (f04s07.cac.psu.edu [128.118.141.35]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i0ELvRc1008063 for ; Wed, 14 Jan 2004 16:57:27 -0500 Received: from [128.118.199.40] (ra.chem.psu.edu [128.118.199.40]) by f04n07.cac.psu.edu (8.9.3p2.1/8.9.3) with ESMTP id QAA10016 for ; Wed, 14 Jan 2004 16:58:08 -0500 Subject: increasing optimization cycles in Mopac From: Rajarshi Guha Reply-To: rxg218!at!psu.edu To: chemistry!at!ccl.net Content-Type: text/plain Message-Id: <1074117288.16715.10.camel!at!ra.chem.psu.edu> Mime-Version: 1.0 X-Mailer: Ximian Evolution 1.4.5 (1.4.5-7) Date: Wed, 14 Jan 2004 16:54:48 -0500 Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=1.9 required=7.0 tests=FROM_ENDS_IN_NUMS, LINES_OF_YELLING,MAILTO_TO_SPAM_ADDR 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 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? Thanks, ------------------------------------------------------------------- Rajarshi Guha GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- Accuracy, n.: The vice of being right