From chemistry-request;at;ccl.net Tue Nov 23 14:17:31 2004 Received: from maya.uab.es (maya.uab.es [158.109.0.6]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iANJHT37014339 for ; Tue, 23 Nov 2004 14:17:30 -0500 Received: from CONVERSION-DAEMON.maya.uab.es by maya.uab.es (PMDF V6.2-X20 #30859) id <0I7N00B01CVXST(at)maya.uab.es> for chemistry(at)ccl.net; Tue, 23 Nov 2004 20:31:13 +0100 (MET) Received: from gavatx.qf.uab.es (gavatx.qf.uab.es [158.109.14.75]) by maya.uab.es (PMDF V6.2-X20 #30859) with SMTP id <0I7N00M2VCVWMB(at)maya.uab.es>; Tue, 23 Nov 2004 20:31:08 +0100 (MET) Received: by gavatx.qf.uab.es (sSMTP sendmail emulation); Tue, 23 Nov 2004 20:35:22 +0100 Date: Tue, 23 Nov 2004 20:35:22 +0100 From: Oriol Vendrell Subject: Re: CCL:CIS opt on G03 problem In-reply-to: <419E38DD.14386.FB0D524(at)mail.dct.tudelft.nl> To: Martijn Zwijnenburg Cc: chemistry(at)ccl.net Message-id: <20041123193522.GA14568(at)gavatx.qf.uab.es> Dear Martijn, I found the same problem with g98 two or three years ago. After looking unfruitfully for information on what Tx T could be and trying to fi= nd and IOP that would suppress such an annoyng behaviour I took the quick and dirty way: I looked for the line of code inside the link 1014 which performs the test and decides wether to terminate or not, I commented it out and recompiled the link. It is fine to do it since you'll go to the optimized structure, and close to the stationary point such a problem is not encountered again, meaning that your results are fine. Hope it helps, Oriol Oriol Vendrell Romagosa e-mail: oriol(at)qf.uab.es Unitat de Qu=EDmica F=EDsica phone: +34 93 581 28 14 Departament de Qu=EDmica fax: +34 93 581 29 20 Universitat Aut=F2noma de Barcelona www: http://www.qf.uab.es/oriol 08193 Bellaterra, Catalunya Spain