From owner-chemistry@ccl.net Mon Nov 28 12:56:01 2011 From: "m.eslamibidgoli]=[mun.ca" To: CCL Subject: CCL: G09_opt 3D PBC_total charge is not ZERO Message-Id: <-45938-111128112012-23888-P783dtCtHRTYqQdqdSvmIg[#]server.ccl.net> X-Original-From: m.eslamibidgoli],[mun.ca Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 28 Nov 2011 12:50:01 -0330 MIME-Version: 1.0 Sent to CCL by: m.eslamibidgoli .. mun.ca Dear CCL Subscribers, I wanted to optimize a polymer structure in a 3D PBC job with G09, containing 138 atoms in the unit cell, using B97D/6-31G(d) level. But after about 10 hours my job was killed with this error: Total Charge is not ZERO/ There is a problem with the total charge; However, the value of the total charge is quite close to zero (ignorable). Would you please help me how I can solve this issue in G09? Is there any possible way to increase the limit value for the total charge? Thanks in advance, Mehrtoos This electronic communication is governed by the terms and conditions at http://www.mun.ca/cc/policies/electronic_communications_disclaimer_2011.php