From chemistry-request ^at^ www.ccl.net Mon Oct 12 03:21:50 1998 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA26986 Mon, 12 Oct 1998 03:21:50 -0400 (EDT) Received: from mserv.rug.ac.be (mserv.rug.ac.be [157.193.40.37]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id DAA19282 for ; Mon, 12 Oct 1998 03:21:47 -0400 (EDT) Received: from elptrs5.rug.ac.be (elptrs5.rug.ac.be [157.193.113.3]) by mserv.rug.ac.be (8.9.0/8.9.0) with SMTP id JAA09780 for ; Mon, 12 Oct 1998 09:21:35 +0200 (MET DST) Received: by elptrs5.rug.ac.be (AIX 4.1/UCB 5.64/4.03) id AA03562; Mon, 12 Oct 1998 09:16:17 +0200 Date: Mon, 12 Oct 1998 09:16:17 +0200 From: Sandra.Wauters # - at - # rug.ac.be (Sandra Wauters) Message-Id: <9810120716.AA03562 #at# elptrs5.rug.ac.be> To: CHEMISTRY -x- at -x- ccl.net Subject: Morate7.8.1 calculations Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Md5: Ze2wZ1GgF4TqTDDKyaEMaQ== Hi CCLers, In order to calculate reaction rates for several reactions involving polyaromatic compounds, I am using the package MORATE7.8.1 in combination with the package MOPAC507MN. I have to use up to 50 atoms in the calculations. However, the program always aborts. This could be due to an unsufficient memory capacity. The program is able to handle up to 35 atoms. Does anyone know what memory capacity is required for the calculation of reaction rates for reactions involving up to 50 atoms ? With kind regards, Sandra