From chemistry-request@ccl.net Sun Jun 5 01:14:16 2005 Received: from smtp3.Stanford.EDU (smtp3.Stanford.EDU [171.67.16.138]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j555EBQ6008868 for ; Sun, 5 Jun 2005 01:14:12 -0400 Received: from cardinal5.Stanford.EDU (cardinal5.Stanford.EDU [171.64.15.253]) by smtp3.Stanford.EDU (8.12.11/8.12.11) with ESMTP id j555E7mi023314; Sat, 4 Jun 2005 22:14:07 -0700 Date: Sat, 4 Jun 2005 22:14:07 -0700 (PDT) From: "S.I.Gorelsky" To: Delwar Hossain cc: chemistry = ccl.net Subject: Re: CCL:How to plot/calculate Density of State (DOS)? In-Reply-To: <20050604201746.86769.qmail = web53708.mail.yahoo.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII 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 You can read about how to create DOS plots in the AOMix manual (pages 16-19): http://www.sg-chem.net/aomix/ Regards, S.G. On Sat, 4 Jun 2005, Delwar Hossain wrote: > Dear Respected Colleagues, > I am trying to calculate/plot density of state (DOS) of metal cluster. I use Guassian 03 and '98. > I would be grateful if anyone instruct me in detail how to plot DOS. > Thank you . > Sincerely yours, > Delwar Hossain > Hand Lab. > Mississippi State University > > > --------------------------------- > Discover Yahoo! > Get on-the-go sports scores, stock quotes, news & more. Check it out! ---------------------------------------------------------------- Dr S.I. Gorelsky, Department of Chemistry, Stanford University Box 155, 333 Campus Drive, Stanford, CA 94305-5080 USA Phone: (650) 723-0041. Fax: (650) 723-0852. ---------------------------------------------------------------- From chemistry-request@ccl.net Sun Jun 5 10:17:21 2005 Received: from apollo.le.ac.uk (apollo.le.ac.uk [143.210.16.125]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j55EHInS003681 for ; Sun, 5 Jun 2005 10:17:18 -0400 Received: from [143.210.169.221] (helo=pino) by apollo.le.ac.uk with esmtp (Exim 4.44) id 1DevHh-0004Jh-HO for chemistry^at^ccl.net; Sun, 05 Jun 2005 14:35:25 +0100 From: "ben sattelle" To: Subject: g03: openshell freq calc dies Date: Sun, 5 Jun 2005 14:37:36 +0100 Message-ID: <000201c569d3$bc00eb80$dda9d28f@pino> MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.2627 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.2180 Importance: Normal X-UoL-Id: c36120b9c0a6a760b7d566951f559fe1@1DevHh-0004Jh-HO^at^apollo.le.ac.uk 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 all, g03 openshell frequency calculation dies with the following error ... Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291198. Unable to allocate space to process matrices in G2DrvN: NAtomX= 32 NBasis= 509 NBas6D= 528 MDV1= 6291198 MinMem= 58765797. Abort, since this type of calculation must use G2DrvN. Error termination via Lnk1e in /usr/local/g03/l1110.exe at Sun Jun 5 04:25:28 2005. Job cpu time: 0 days 7 hours 6 minutes 2.2 seconds. File lengths (MBytes): RWF= 450 Int= 0 D2E= 0 Chk= 7 Scr= 1 ... the route card reads a follows ... #p b3lyp/6-311++G** freq int=ultrafine scf=tight gfinput iop(6/7=3) ... i wonder if more dynamic memory (%mem) or hard disk space is required? any info gratefully received. ben. bms8(-at-)le.ac.uk