From chemistry-request@www.ccl.net Tue Aug 25 03:37:31 1998 Received: from gatekeeper2.novartis.com (gatekeeper2.novartis.com [194.191.169.74]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA01735 Tue, 25 Aug 1998 03:37:30 -0400 (EDT) From: takanori.kanazawa@pharma.Novartis.com Received: from mta3.is.chbs (mail.novartis.com [192.37.10.59]) by gatekeeper2.novartis.com (8.9.0/8.9.0) with ESMTP id JAA07048 for ; Tue, 25 Aug 1998 09:36:54 +0200 (MET DST) Received: from nts1.novartis.com ([192.168.50.131]) by mta3.is.chbs (8.8.5/8.8.5) with SMTP id JAA29591 for ; Tue, 25 Aug 1998 09:38:41 +0200 (MET DST) Received: by nts1.novartis.com(Lotus SMTP MTA v1.2 (600.1 3-26-1998)) id 4125666B.002F4D2E ; Tue, 25 Aug 1998 09:36:39 +0100 X-Lotus-FromDomain: PH@N1 To: CHEMISTRY@www.ccl.net Message-ID: <4925666B.0028BC43.00@nts1.novartis.com> Date: Tue, 25 Aug 1998 16:36:25 +0900 Subject: g94 problem Mime-Version: 1.0 Content-type: text/plain; charset=us-ascii Content-Disposition: inline Dear CCLers, Could somebody help me with the following problem with G94 calculation? I did frequency calculation for a molecule(274 basis functions,6-31++G**) with B3LYP method. After about two hours of calc., g94 program dumped core ans stopped. The computer which I ran this calculation is an SGI machine,running under IRIX6.4 , with 256MB of memory and more than 8GB of disk space. Could you help me to find out what is the problem with this calc.? --------------------------------------------------------------------------- --------- ........................................ Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -497.107750514 A.U. after 16 cycles Convg = 0.4171D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 274 NOA= 40 NOB= 40 NVA= 234 NVB= 234 **** Warning!!: The largest alpha MO coeffient is 0.39857755D+02 G2DrvN: can do 24 atoms at a time, so will make 1 passes doing MaxLOS=2. Not enough memory for a single radius per batch: NAngPt= 302 MaxPt= 169. Error termination via Lnk1e in /home/Gaussian/g94/l1110.exe. Job cpu time: 0 days 1 hours 56 minutes 40.8 seconds. File lengths (MBytes): RWF= 85 Int= 0 D2E= 0 Chk= 6 Scr= 1 --------------------------------------------------------------------------- --------- With best regards, Takanori Kanazawa From chemistry-request@www.ccl.net Tue Aug 25 12:05:09 1998 Received: from sg1503.chemie.uni-marburg.de (root@sg1503.Chemie.Uni-Marburg.DE [137.248.151.215]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA05419 Tue, 25 Aug 1998 12:05:08 -0400 (EDT) Received: from ps1515.chemie.uni-marburg.de (ps1515.Chemie.Uni-Marburg.DE [137.248.151.39]) by sg1503.chemie.uni-marburg.de (8.9.1a/8.9.0/schn) with ESMTP id SAA18286; Tue, 25 Aug 1998 18:05:03 +0200 (CEST) Received: from NWS_CHEMIE/SpoolDir by ps1515.chemie.uni-marburg.de (Mercury 1.40); 25 Aug 98 18:06:24 GMT+2 Received: from SpoolDir by NWS_CHEMIE (Mercury 1.40); 25 Aug 98 18:06:20 GMT+2 Received: from pc15105.chemie.uni-marburg.de (137.248.151.180) by ps1515.chemie.uni-marburg.de (Mercury 1.40); 25 Aug 98 18:06:16 GMT+2 Message-ID: <35E2E0FA.2F40@ps1515.chemie.uni-marburg.de> Date: Tue, 25 Aug 1998 18:06:18 +0200 From: Stefan Fau Reply-To: fau@mailer.uni-marburg.de Organization: Philipps-Universitaet Marburg X-Mailer: Mozilla 3.01Gold (Win95; I) MIME-Version: 1.0 To: qoajnv@uscmail.usc.es CC: CHEMISTRY@www.ccl.net Subject: AIM Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi Armando, the G94 version of the AIM programs is highly automated and has limits, that are set during the compilation. Your molecule has too many integration domains, which means that there are too many maxima of the electron density (usually equal to atoms). If you are not interested in atomic charges, you might try some other AIM options. You might change the limits and recompile link 609 (l609.f). You can also get the sources of the standalone-version, that gives you much more flexibility at the expense of a little more work with the inputs. More information and the source code are available at: http://www.chemistry.mcmaster.ca/faculty/bader/aim/ Stefan --------------------------------------------------- Stefan Fau fau@mailer.uni-marburg.de FB Chemie der Philipps-Universitaet Marburg Hans-Meerwein-Str. D-35032 Marburg