From chemistry-request@ccl.net Wed Jun 29 19:47:51 2005 Received: from imeil.udg.es (imeil.udg.es [130.206.45.97]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5TNle0f007492 for ; Wed, 29 Jun 2005 19:47:41 -0400 Received: from imeil.udg.es (avirimeil.udg.es [130.206.45.95]) by imeil.udg.es (8.11.6/out/otb) with ESMTP id j5TJHpQ04766 for ; Wed, 29 Jun 2005 21:17:51 +0200 Received: from manol.udg.es (manol.udg.es [130.206.127.227]) by imeil.udg.es (8.11.6/in/otb) with ESMTP id j5TJHna04760 for ; Wed, 29 Jun 2005 21:17:50 +0200 Received: from [130.206.124.122] (percy.udg.es [130.206.124.122]) by manol.udg.es (Postfix) with ESMTP id 5B60AF2AEC for ; Wed, 29 Jun 2005 21:17:47 +0200 (CEST) Message-ID: <42C2F456.3040507 #%# iqc.udg.es> Date: Wed, 29 Jun 2005 21:19:50 +0200 From: Eduard Matito User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.7.2) Gecko/20040804 Netscape/7.2 (ax) X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry #%# ccl.net Subject: advice on semiempirics Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit X-Spam-Status: No, score=0.1 required=5.0 tests=FORGED_RCVD_HELO autolearn=failed version=3.0.4 X-Spam-Checker-Version: SpamAssassin 3.0.4 (2005-06-05) on server.ccl.net Hi CCLers! I pretend to perform a calculation of huge polybenzenoid hidrocarbons but I have no experience on semiempirical calculations. At first, I have tried am1 but I haven't succeeded converging the structures. Is there any other semiempirical method suitable for such systems? Thanks in advance, Eduard -- -^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^- "La felicidad no consiste en hacer lo que nos gusta; sino en hacer que nos guste lo que tenemos que hacer." (Proverbio Chino) -^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^- "Once you have eliminated the impossible, whatever is left, no matter how improbable, has got to be true." Sherlock Holmes -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- Eduard Matito Gras M4 - IQC (Institut de Qummica Computacional) Universitat de Girona Campus Montilivi 17071 Girona, CATALONIA (Spain) Voice: +34.972418358 Cellular: +34.605458966 FAX +34.972.418356 Web page: http://iqc.udg.es/~eduard/ e-mail: eduard #%# iqc.udg.es -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-