From chemistry-request- at -ccl.net Wed Dec 10 16:46:58 2003 Received: from f04n01.cac.psu.edu (f04s01.cac.psu.edu [128.118.141.31]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hBALkR8a031737 for ; Wed, 10 Dec 2003 16:46:27 -0500 Received: from ra.chem.psu.edu (ra.chem.psu.edu [128.118.199.40]) by f04n01.cac.psu.edu (8.9.3p2.1/8.9.3) with ESMTP id QAA79016 for ; Wed, 10 Dec 2003 16:46:26 -0500 Subject: problem calculating Fukui indices with Mopac From: Rajarshi Guha Reply-To: rxg218^at^psu.edu To: chemistry^at^ccl.net Content-Type: text/plain Organization: Message-Id: <1071092914.2714.5.camel^at^ra.chem.psu.edu> Mime-Version: 1.0 X-Mailer: Ximian Evolution 1.2.2 (1.2.2-5) Date: 10 Dec 2003 16:48:34 -0500 Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=-1.3 required=7.0 tests=FROM_ENDS_IN_NUMS,MAILTO_TO_SPAM_ADDR,USER_AGENT_XIMIAN version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hello, I'm trying to calculate condensed Fukui indices. I am using Mopac 7.01 and I am doing the calculations with the PM3 hamiltonian. My problem occurs when I try and calculate mulliken charges for the molecule with N+1 and N-1 electrons (where N is the number of electrons in the neutral molecules). For the N+1 case my keyword line is PM3 doublet charge=1 mullik However though the calculation for the neutral molecule takes less than a minute for the above case the calculation does not end after 5 minutes. Is this to be expected or am I doing something wrong? I tried adding mmok and geo-ok since the structures are already geometry optimized but that does'nt help. Is it correct to be using a PM3 hamiltonian for such systems? Any pointers would be appreciated. Thanks, ------------------------------------------------------------------- Rajarshi Guha GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- How I wish I were what I was when I wished I were what I am.