From chemistry-request@server.ccl.net Fri Jul 5 20:48:42 2002 Received: from ultra.chem.ucsb.edu ([128.111.114.119]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g660mfp07579 for ; Fri, 5 Jul 2002 20:48:41 -0400 Received: from localhost (bushnell@localhost) by ultra.chem.ucsb.edu (8.12.3/8.12.3) with ESMTP id g660mZ7C007577 for ; Fri, 5 Jul 2002 17:48:35 -0700 (PDT) Date: Fri, 5 Jul 2002 17:48:35 -0700 (PDT) From: John Bushnell To: chemistry@ccl.net Subject: RE: CCL:PCM &CPCM in Gaussian98 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Virus-Scanned: by amavisd-milter (http://amavis.org/) Hi, Taking a look at the Gaussian source, your job died in link 502, the error coming from utilnz.F where you have exceeded the value of MxSph, which is passed to the executable at compile time from the makefile as DEFMXSPH which is one of several things set by PCMDIM. You might try increasing DEFMXSPH to something larger than 250 and recompiling, though I have no idea whether this will break something else. This looks like it is set the same way in all of the *.make files in the bsd directory. Hope that helps - John ---------- Forwarded message ---------- Date: Thu, 04 Jul 2002 17:19:39 +0900 From: warau kimura To: chemistry@ccl.net Subject: CCL:PCM &CPCM in Gaussian98 Dear CCLers, When I calculted the solvation energy of actinides using PCM model and CPCM model in Gaussian98, I met the following error: PEDRA: too many spheres; increase Omega Error termination via Lnk1e in /usr/local/src/g98/l502.exe. My calculating system is actinides, including both the first hydration shell and a full second hydration shell, totally 30 waters around actinide element. Could you please help me out on this problem? Your kind help would be greately appreciated. Kimura, The Dept. Quantum Engineering and Systems Science The University of Tokyo Japan