From owner-chemistry@ccl.net Fri Feb 24 13:56:00 2006 From: "Josh Bailey mojognome|a|bigfoot.com" To: CCL Subject: CCL: GAMESS - CISD & CISDT polarizability error assistance Message-Id: <-30998-060224040121-30636-eIMTeDLoMEiaNiKKd2vATw*server.ccl.net> X-Original-From: Josh Bailey Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Fri, 24 Feb 2006 02:30:51 -0500 MIME-Version: 1.0 Sent to CCL by: Josh Bailey [mojognome^^bigfoot.com] In my attempts to compute the polarizability of HCN using CISD and CISDT within GAMESS, I have run into three confusing errors. These errors don't appear to have any direct relationship. The first error I received was actually not an error at all. At the end of a density matrix calculation, GAMESS terminates 'Abnormally' with a fatal error in DDI process . No useful descriptive error was given. This occurs when computing polarizability using CISD and either the cc-aug-pVTZ basis set or a mixture that replaces the hydrogen with 6-31G. The second error I receive is a "problem with previous CI vector file." Within the error a solution of deleting the old civectr file is presented. However, at the end of the run, that file is automatically removed. This occurs with the 6-31G(d,p) basis set and both CISD and CISDT methods. The third error occurs when I attempt to optimize the geometry using CISD and the aug-cc-pVTZ basis set with C4v symmetry. I receive the error "unable to make an unambiguous determination of the spatial symmetry in this nonabelian group." However, if I change to say 6-31G*, the run completes successfully. I am posting my input and output files on the site below. http://www.chemistry.mtu.edu/~jdbailey/gmshelp.html I would appreciate input anyone may have -Josh Bailey -- Josh Bailey MS Candidate Department of Chemistry Michigan Technological University 231.649.6748 jdbailey ~~ mtu.edu mojognome ~~ bigfoot.com