From owner-chemistry@ccl.net Thu Nov 17 08:29:01 2005 From: "=?iso-8859-1?q?i=FFfffff1igo=20garcia=20yoldi?= garciayoldi:+:yahoo.co.uk" To: CCL Subject: CCL:G: Problem with solvatation methods (CPCM and PCM) in Gaussian 03 Message-Id: <-29986-051117082635-1993-VO93Z7Jiio7C5EJeiE7kTQ^^server.ccl.net> X-Original-From: =?iso-8859-1?q?i=FFfffff1igo=20garcia=20yoldi?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Thu, 17 Nov 2005 12:26:29 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: =?iso-8859-1?q?i=FFfffff1igo=20garcia=20yoldi?= [garciayoldi]-[yahoo.co.uk] Hi list. I am trying to calculate an electronic espectrum with solvatation (CPCM and PCM) in Dichloromethane using gaussian 03 but I have found this error message in both solvatation models: Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 20. Tesserae with average area of 0.200 Ang**2. Solvent : Dichloromethane, Eps = 8.930000 Eps(inf)= 2.020000 RSolv = 2.270000 Ang. ------------------------------------------------------------------------------ Using symmetry in molecular cavity generation. AdVTs1: ISph= 87 is engulfed by JSph= 92 but Ae( 87) is not yet zero! Error termination via Lnk1e in /prod/G03/g03c2/l301.exe at Mon Nov 14 17:12:12 2005. Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 1 Scr= I think there is some problem generating the cavity but I don`t know how to resolve it. Any idea? Thanks in advance. ___________________________________________________________ To help you stay safe and secure online, we've developed the all new Yahoo! Security Centre. http://uk.security.yahoo.com