From chemistry-request@ccl.net Wed Jun 15 16:05:48 2005 Received: from tirith.ics.muni.cz (tirith.ics.muni.cz [147.251.4.36]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5FK5icH000740 for ; Wed, 15 Jun 2005 16:05:44 -0400 Received: from bilbo.chemi.muni.cz (bilbo.chemi.muni.cz [147.251.28.2]) by tirith.ics.muni.cz (8.13.2/8.13.2) with ESMTP id j5FJEd3x031636 (version=TLSv1/SSLv3 cipher=EDH-RSA-DES-CBC3-SHA bits=168 verify=NO) for ; Wed, 15 Jun 2005 21:14:40 +0200 Received: from ncbr.chemi.muni.cz (ncbr.chemi.muni.cz [147.251.28.55]) by bilbo.chemi.muni.cz (8.11.6p3/8.8.5) with ESMTP id j5FJEcm27422 for ; Wed, 15 Jun 2005 21:14:38 +0200 (MEST) Received: from ncbr.chemi.muni.cz (ncbr.chemi.muni.cz [147.251.28.55]) by ncbr.chemi.muni.cz (8.11.6p3/8.10.1) with ESMTP id j5FJEWo04436 for ; Wed, 15 Jun 2005 21:14:33 +0200 (MEST) Date: Wed, 15 Jun 2005 21:14:32 +0200 (MEST) From: Jana Precechtelova To: "CCL.NET" Subject: CCL: PCM calculation with COSMO Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed X-Muni-Spam-TestIP: 147.251.28.2 X-Muni-Envelope-From: janap * ncbr.chemi.muni.cz X-Muni-Virus-Test: Clean X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Dear CClers, I've done a single-point calculation (in g03) with the PCM-COSMO model for a molecule solvated by 5 explicit waters. Moreover, I used partial point charges to model the solvent (water) within a certain cutoff distance. The job crashed in the 1st SCF cycle with an error announcement: Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T. Petite list used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 QIPC2: Lapack GESV/PPSV failed with Info= 107. Does someone have any idea, what this error message mean and how I can fix the problem??? Thanks, Jana ============================================================= Jana Precechtelova (Ph.D. student) ------------------------------------------------------------- Institut fuer Anorganische Chemie Bayerische Julius-Maximilians Universitaet Wuerzburg Am Hubland, 97074 Wuerzburg, Germany & NMR Laboratory National Centre for Biomolecular Research (NCBR) Faculty of Science, Masaryk University Kotlarska 2, 611 37 Brno, Czech Republic ============================================================= email: janap * ncbr.chemi.muni.cz =============================================================