From chemistry-request@server.ccl.net Tue Jun 19 05:04:21 2001 Received: from titanium.mater.unimib.it ([149.132.191.100]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5J94K509872 for ; Tue, 19 Jun 2001 05:04:21 -0400 Received: from rutenio.mater.unimib.it (rutenio.mater.unimib.it [149.132.191.156]) by titanium.mater.unimib.it (8.8.6 (PHNE_14041)/8.8.6) with ESMTP id LAA26608 for ; Tue, 19 Jun 2001 11:04:14 +0200 (METDST) Message-Id: <5.1.0.14.0.20010619094313.00a56b40@titanium.mater.unimib.it> X-Sender: narducci@titanium.mater.unimib.it X-Mailer: QUALCOMM Windows Eudora Version 5.1 Date: Tue, 19 Jun 2001 11:04:10 +0200 To: chemistry@ccl.net From: Dario Narducci Subject: PC-GAMESS, Win98 and file size limitations Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Dear CCLers, I use PC-GAMESS on my Win98 running PC's (64 MB, more than 6GB of free disk space). Carrying out somewhat heavy computations I happened to encounter problems with the program, crashing with a rather obscure error message (FSF: fatal error no. 0x00020005 in sub PACKWRIT on unit 8 Not enough memory). I know that Win98 has limitations handling large files, and since PC-GAMESS makes up DICTNRY, AOINTS and PUNCH files sometimes exceeding 2 GB I wonder if this is the actual reason for the trouble I get. Questions are: (1) Is really the filesize to spoil the run? (2) Is there eventually a way to predict the size of these files? (3) Do you know of any turnaround to this problem? Would WinNT or Win2000 perform better? Thank you for any help you could give me. Best regards, ================================= oOo ============================== prof. Dario Narducci, Ph.D., Univ. of Milano Bicocca Dept. of Materials Science, v. R. Cozzi 53, I-20125 Milano ph. +39-02-6448-5137, fax -5400, mailto:dario.narducci@unimib.it http://www.mater.unimib.it/narducci/ ================================= oOo ============================== From chemistry-request@server.ccl.net Tue Jun 19 10:53:00 2001 Received: from mumbai3.mtnl.net.in ([203.94.227.53]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5JEqw530600 for ; Tue, 19 Jun 2001 10:52:58 -0400 Received: from bol.net.in by mumbai3.mtnl.net.in (8.9.1/1.1.20.3/27Mar00-0611PM) id UAA0000012990; Tue, 19 Jun 2001 20:21:26 +0530 (IST) Message-ID: <3B2F6BEC.B205DB78@bol.net.in> Date: Tue, 19 Jun 2001 20:42:44 +0530 From: Prashant Desai X-Mailer: Mozilla 4.5 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: Posting Question on CCL Subject: Adjacency matrix index for qsar Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I am looking for application of information content index based on Adjacency matrix in qsar, especially the interpretation of these indices in terms of structural requirements for activity. Anyone aware of this please reply to me directly. I will summarize the replies. Prashant Desai Dept.of Pharm. Chem. Bombay College of Pharmacy, Univ. of Mumbai, India. From chemistry-request@server.ccl.net Tue Jun 19 15:39:33 2001 Received: from tucc-exchange.trinity.edu ([131.194.151.15]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5JJdX503882 for ; Tue, 19 Jun 2001 15:39:33 -0400 Received: by tucc15.tucc.trinity.edu with Internet Mail Service (5.5.2653.19) id ; Tue, 19 Jun 2001 14:37:43 -0500 Message-ID: From: "Mills, Nancy S." To: chemistry@ccl.net Subject: Zinsdo/S vs Zindo-1 Date: Tue, 19 Jun 2001 14:37:39 -0500 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" According to the Gaussian 98 documentation, the version of ZINDO included in it is ZINDO-1. Most articles from the current literature use ZINDO/S, usually with Hyperchem. Are the differences between the two versions of Zindo substantive? If there is interest, I will summarize for the net. Nancy Nancy Mills, PhD Phone, (210) 999-7317 Professor Fax, (210) 999-7569 Department of Chemistry nmills@trinity.edu Trinity University 715 Stadium Dr. San Antonio, TX 78212-7200 From chemistry-request@server.ccl.net Tue Jun 19 16:38:52 2001 Received: from sungod.ccs.yorku.ca ([130.63.236.104]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5JKcq504861 for ; Tue, 19 Jun 2001 16:38:52 -0400 Received: from sunburn.ccs.yorku.ca (sunburn.ccs.yorku.ca [130.63.236.110]) by sungod.ccs.yorku.ca (8.9.3/8.9.3) with ESMTP id QAA12113; Tue, 19 Jun 2001 16:38:50 -0400 (EDT) Received: from localhost (serge@localhost) by sunburn.ccs.yorku.ca (8.9.3/8.9.3) with ESMTP id QAA15556; Tue, 19 Jun 2001 16:38:47 -0400 (EDT) X-Authentication-Warning: sunburn.ccs.yorku.ca: serge owned process doing -bs Date: Tue, 19 Jun 2001 16:38:43 -0400 (EDT) From: "S.I.Gorelsky" X-X-Sender: To: "Mills, Nancy S." cc: Subject: Re: CCL:Zinsdo/S vs Zindo-1 In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > According to the Gaussian 98 documentation, the version of ZINDO included in > it is ZINDO-1. Most articles from the current literature use ZINDO/S, > usually with Hyperchem. Are the differences between the two versions of > Zindo substantive? yes, there are differences. They are mostly in atomic parameters. ZINDO/S is for spectroscopic simulations (and the method is pretty good at it!). ZINDO/1 is for geometry optimizations (and the method is not so good, unfortunately...). There was a development (see Int. J. Quantum Chemistry, vol.81, 187-201, 2001) by M.C.Zerver group in Florida to fix some problems with ZINDO/1 but I think that the changes have been implemented only in the original ZINDO program, not in Gaussian 98 or HyperChem. Regards, Serge ________________________________________________________________ Sergey I. Gorelsky Department of Chemistry, York University 4700 Keele Street, Toronto, Ontario M3J 1P3 phone: 416-736-2100 ext#77720 and ext#70131 fax: 416-736-5936 http://www.chem.yorku.ca/grad/SG/ ________________________________________________________________ From chemistry-request@server.ccl.net Tue Jun 19 16:44:59 2001 Received: from sungod.ccs.yorku.ca ([130.63.236.104]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5JKiw504949 for ; Tue, 19 Jun 2001 16:44:58 -0400 Received: from sunburn.ccs.yorku.ca (sunburn.ccs.yorku.ca [130.63.236.110]) by sungod.ccs.yorku.ca (8.9.3/8.9.3) with ESMTP id QAA12833; Tue, 19 Jun 2001 16:44:57 -0400 (EDT) Received: from localhost (serge@localhost) by sunburn.ccs.yorku.ca (8.9.3/8.9.3) with ESMTP id QAA15717; Tue, 19 Jun 2001 16:44:54 -0400 (EDT) X-Authentication-Warning: sunburn.ccs.yorku.ca: serge owned process doing -bs Date: Tue, 19 Jun 2001 16:44:51 -0400 (EDT) From: "S.I.Gorelsky" X-X-Sender: To: "Mills, Nancy S." cc: Subject: CCL:Zindo/S vs Zindo-1 In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > According to the Gaussian 98 documentation, the version of ZINDO included in > it is ZINDO-1. Most articles from the current literature use ZINDO/S, > usually with Hyperchem. Are the differences between the two versions of > Zindo substantive? but, in fact, ZINDO in Gaussian 98 is ZINDO/S - the spectroscopic version (not ZINDO/1) Serge ----------------------------------------------------------------------------- Sergey I. Gorelsky Department of Chemistry, York University 4700 Keele Street, Toronto, Ontario M3J 1P3 phone: 416-736-2100 ext#77720 and ext#70131 fax: 416-736-5936 http://www.chem.yorku.ca/grad/SG/ From chemistry-request@server.ccl.net Tue Jun 19 18:31:26 2001 Received: from web11004.mail.yahoo.com ([216.136.131.54]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f5JMVQ506143 for ; Tue, 19 Jun 2001 18:31:26 -0400 Message-ID: <20010619223126.80902.qmail@web11004.mail.yahoo.com> Received: from [136.142.153.208] by web11004.mail.yahoo.com; Tue, 19 Jun 2001 15:31:26 PDT Date: Tue, 19 Jun 2001 15:31:26 -0700 (PDT) From: Mary Boyden Subject: CCL: Hessian Matrix Questions To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello. I am trying to understand how to use data from a Hessian (force constant) matrix that was calculated by G98. I have a couple of questions for which I am having trouble finding answers. I would appreciate any information and/or references. (1) What are the atomic units (Hartree, Bohr, radian) for the off-diagonal elements? I am particularly interested in the case of the off-diagonal for angle bending-angle bending. (2) What is the physical meaning of the off-diagonals? How are these calculated? Thanks! Mary Boyden __________________________________________________ Do You Yahoo!? Spot the hottest trends in music, movies, and more. http://buzz.yahoo.com/