From chemistry-request@server.ccl.net Sun Jan 21 06:17:14 2001 Received: from matavnet.hu (mail.matavnet.hu [195.228.240.10]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f0LBHDd30372 for ; Sun, 21 Jan 2001 06:17:14 -0500 Received: (qmail 2737 invoked from network); 21 Jan 2001 12:17:12 +0100 Received: from line-219-237.dial.matav.net (HELO chemaxon.com) (145.236.219.237) by mail.matavnet.hu with SMTP; 21 Jan 2001 12:17:12 +0100 Message-ID: <3A6ABB29.FFAC35B6@chemaxon.com> Date: Sun, 21 Jan 2001 11:34:17 +0100 From: Ferenc Csizmadia Organization: ChemAxon X-Mailer: Mozilla 4.51 [en] (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: "Charlton, Michael" , CHEMISTRY@ccl.net Subject: Re: CCL:viewing SDfiles References: <5FD8C12EECBBD4119DD10002B3027B9A023578@GABRIELLE> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, When I answered in this subject I was not aware that the JChem site was not available temporarily. Now the problem is fixed. (http://www.jchem.com or http://64.71.143.98) Sorry about the inconvenience. Regards, Ferenc PS: New versions of the Marvin and JChem software for handling chemical structures are available (http://www.chemaxon.com/products.html). -- Dr. Ferenc Csizmadia ChemAxon Ltd. http://www.chemaxon.com T:+3620 9570988 mailto:fcsiz@chemaxon.com "Charlton, Michael" wrote: > Hi, > does anyone know of a free/cheap tool for looking at MDL SDfiles ? It would > be good to be able to be able to rapidly examine the structures. > A web-based system would be ideal. > Alternatively, are there tools for turning a structure into a gif format ? > (It would bve good if it would run on an SGI machine.) > > Thanks in advance, > > Michael Charlton. > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Sun Jan 21 12:26:38 2001 Received: from hamilton.edu (ruby.hamilton.edu [150.209.8.51]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f0LHQcd00346 for ; Sun, 21 Jan 2001 12:26:38 -0500 Received: from [150.209.87.102] (Julius.hamilton.edu [150.209.87.102]) by hamilton.edu (8.9.3/8.9.3) with SMTP id MAA10128 for ; Sun, 21 Jan 2001 12:27:15 -0500 (EST) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Message-Id: Date: Sun, 21 Jan 2001 12:23:28 -0500 To: CHEMISTRY@ccl.net From: Steven Feldgus Subject: CCSD opt limits in G98? Hi, I'm running into trouble trying a CCSD(T) geometry optimization on G98. I'm being given the error message that the number of variables I'm using (54) is over the maximum (50). This can't be right. I have a hard time believing G98 (A.9) won't do optimizations on a molecule this small. It's running link 114 by default whenever it sees CCSD and Opt in the route card, and that's the eigenvector following routine which has that 50 variable limit. And that 50 variable limit is a parameter in the code, so I can't use an IOp to change it. Do I have any other options here? Could this be a mistake on Gaussian's part? Is there a Non-standard route that'll work for CCSD optimizations? Thanks, Steve Feldgus Hamilton College From chemistry-request@server.ccl.net Sun Jan 21 13:28:30 2001 Received: from dont.csc.cuhk.edu.hk (root@dont.csc.cuhk.edu.hk [137.189.6.34]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f0LISSd01248 for ; Sun, 21 Jan 2001 13:28:28 -0500 Received: from l (dialup4-003.csc.cuhk.edu.hk [137.189.211.3]) by dont.csc.cuhk.edu.hk (8.9.3/8.9.3) with SMTP id CAA04595 for ; Mon, 22 Jan 2001 02:28:24 +0800 (HKT) Message-ID: <000c01c083d8$038caf20$03d3bd89@l> Reply-To: "Kiniu WONG \(Kin-Yiu\)" From: "Kiniu WONG \(Kin-Yiu\)" To: Subject: Gaussian 98: ERROR using Stable=(Symm, Opt) Date: Mon, 22 Jan 2001 02:28:51 +0800 Organization: Physics CUHK MIME-Version: 1.0 Content-Type: text/plain; charset="big5" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Dear all, From the manual of Gaussian, we can retain orbital symmetry constraints during calculations of SCF by SCF=Symm. However, when I stabilize the wavefunction with symmetry restrictions (Stable=(opt, Symm)), I get an error. The input and output file are given below. What's wrong with it? Thanks for any kind of help in advance! Best wishes, Kiniu ---- Kiniu WONG (Kin-Yiu) Undergraduate student Department of Physics The Chinese University of Hong Kong Email: kiniu@cuhk.edu.hk or kyiwong@phy.cuhk.edu.hk Input: %rwf=/usr/tmp/temp %int=/usr/tmp/temp %d2e=/usr/tmp/temp %scr=/usr/tmp/temp %chk=/usr/tmp/temp %Mem=400MB #P UHF/6-31G(d) SCF=(Tight, Direct, Symm, MaxCycle=128) MaxDisk=3GB Stable=(Opt, Symm) Alq3 stablising wavefunction with scf and stable symmetry : test 0 1 Be Output: Projected INDO Guess. of initial guess= 0.0000 Leave Link 401 at Mon Jan 22 01:54:55 2001, MaxMem= 52428800 cpu: 3.1 (Enter /usr/local/g98/l503.exe) TCache will use 52165852 words for buffer space. REAL UHF PROCEDURE ****************** STEEPEST DESCENT METHOD B TAU(0)= 0.3000 MAX. DEGREE OF SEARCH POLYNOMIAL= 9 ************************************************************************ CYC PT ELECTRONIC ENERGY CONVERGENCE PTS/DEG LAMBDA (DE/DL) ************************************************************************ Illegal range for read: IUnit= 10 Address= 0 Length= 131072 File length= 0. Error termination in NtrErr: NtrErr called from NtrIO.