From chemistry-request@ccl.net Fri Jan 9 05:26:54 2004 Received: from sun-blade.cnrs-orleans.fr (sun-blade.cnrs-orleans.fr [163.9.1.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i09AQMX9001235 for ; Fri, 9 Jan 2004 05:26:23 -0500 Received: from chinon (chinon.cnrs-orleans.fr [163.9.6.107]) by sun-blade.cnrs-orleans.fr (8.12.10/jtpda-5.4) with ESMTP id i09AKxbC026985 ; Fri, 9 Jan 2004 11:20:59 +0100 (MET) Content-Type: text/plain; charset="iso-8859-1" From: Konrad Hinsen To: "Jens Spanget-Larsen" , chemistry^at^ccl.net Subject: Re: CCL:Auguste Comte on Mathematical Methods in Chemistry Date: Fri, 9 Jan 2004 11:24:41 +0100 User-Agent: KMail/1.4.3 References: <3FFD5D9B.19309.B96194@localhost> In-Reply-To: <3FFD5D9B.19309.B96194@localhost> MIME-Version: 1.0 Message-Id: <200401091124.41428.hinsen^at^cnrs-orleans.fr> X-MailScanner: Found to be clean X-Spam-Status: No, hits=-2.5 required=7.0 tests=EMAIL_ATTRIBUTION,IN_REP_TO,QUOTED_EMAIL_TEXT,REFERENCES, REPLY_WITH_QUOTES,USER_AGENT_KMAIL version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i09AQsX9001257 On Thursday 08 January 2004 13:39, Jens Spanget-Larsen wrote: > I got it several years ago from an Internet page, without any > details. Does anybody know this text? A. Comte must be the > philosopher Auguste Comte, and the year 1830 may indicate his > work "Cours de philosophie positive" which was published in > this and the following years. But what can he have meant? Any > comments? I have seen that quote with the explicit attribution to the "Cours de philosophie positive" by Auguste Comte, but I never verified it. A large part of that book deals with the philosophy of science, so it would fit in there. I suppose he refers to the potential contradiction between the empirical approach of science (including chemistry) and the deductive approach of mathematics, but that's just a guess. -- ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsen^at^cnrs-orleans.fr Centre de Biophysique Moleculaire (CNRS) | Tel.: +33-2.38.25.56.24 Rue Charles Sadron | Fax: +33-2.38.63.15.17 45071 Orleans Cedex 2 | Deutsch/Esperanto/English/ France | Nederlands/Francais ------------------------------------------------------------------------------- From chemistry-request@ccl.net Fri Jan 9 07:54:20 2004 Received: from mail-gw1.york.ac.uk (mail-gw1.york.ac.uk [144.32.128.246]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i09CrnX9006042 for ; Fri, 9 Jan 2004 07:53:49 -0500 Received: from [144.32.52.130] (thallium.york.ac.uk [144.32.52.130]) by mail-gw1.york.ac.uk (8.12.10/8.12.10) with ESMTP id i09Crlwb014325 for ; Fri, 9 Jan 2004 12:53:47 GMT Subject: Gaussian 03 on AMD64 and G5's From: Grant Hill To: chemistry..at..ccl.net Content-Type: text/plain Message-Id: <1073652819.3758.7.camel@thallium> Mime-Version: 1.0 X-Mailer: Ximian Evolution 1.4.5 (1.4.5-7) Date: Fri, 09 Jan 2004 12:53:39 +0000 Content-Transfer-Encoding: 7bit X-York-MailScanner: Found to be clean X-Spam-Status: No, hits=-1.7 required=7.0 tests=FROM_ENDS_IN_NUMS,USER_AGENT_XIMIAN version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hello, My apologies if this has been covered at all but the archive search is currently having a couple of problems. I was wondering if anyone has any experiences they're willing to share (good or bad) with getting Gaussian 03 running on an AMD64 platform or on an apple G5 (in a 64-bit environment)? I will summarise for posterity if there's enough interest. Grant Hill From chemistry-request@ccl.net Fri Jan 9 10:37:22 2004 Received: from ccl.net (email.ccl.net [192.148.249.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i09FapX9011559 for ; Fri, 9 Jan 2004 10:36:51 -0500 Received: from krakow.ccl.net (krakow.ccl.net [192.148.249.195]) by ccl.net (8.12.8/8.12.8/OSC 3.0) with ESMTP id i09FapXu024011; Fri, 9 Jan 2004 10:36:51 -0500 Date: Fri, 9 Jan 2004 10:36:51 -0500 (EST) From: Jan Labanowski To: chemistry=at=ccl.net cc: Jan Labanowski , Jan Labanowski Subject: CCL moves to Notre Dame University, expect the unexpected... Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.0 tests=USER_AGENT_PINE version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear CCL, I am moving CCL (and myself) to the University of Notre Dame this weekend. I accepted a position of the Director of Science Computing Facility at the College of Science at ND, and I will start there on Monday. My new address is: Jan K. Labanowski Science Computing Facility 225 Nieuwland Science Hall University of Notre Dame Notre Dame, IN 46556 E-mail: jlabanow=at=nd.edu It is a challenge to move the CCL, since I will operate from a different IP address space, I had to move DNS servers, and gazillion other things. The gurus who know about TTL, caches, routers, etc... may understand that it is not easy to do it cleanly... Please be patient, and if your message is not distributed, you will need to resend it later on... But at the same time, please send message to CCL, so I can see if things are working... Some of you may have the CCL in their whitelists in spam filters, etc. and you may not get the CCL from the new address... The current IP of the mail server for CCL is 192.153.40.39 (server.ccl.net). The IP address and name of the new mail server is servernd.ccl.net (129.74.52.39). It will be also CNAMEd to server.ccl.net (current name) at some point. Talk about it with your SysAdmins if you need to... Now the appeal... I have hundreds of unanswered messages in my mailbox. Please be patient... You know that I do love you all, but I just do not have time right now... Thanks for your patience and understanding... My jkl=at=ccl.net address should still operate for quite a while, so there is no danger that I will miss your mail... At the same time, please be considerate, since I am not sure myself when I will crawl from under all these boxes... Thanks again... Jan Jan K. Labanowski | phone: 614-292-9279, FAX: 614-292-7168 Ohio Supercomputer Center | E-mail: jkl=at=ccl.net 1224 Kinnear Rd, | http://www.ccl.net/~jkl Columbus, OH 43212-1163 | http://www.ccl.net/ http://asdn.net/ From chemistry-request@ccl.net Fri Jan 9 13:59:54 2004 Received: from server.ccl.net (server.ccl.net [192.153.40.39]) by servernd.ccl.net (8.12.8/8.12.8) with ESMTP id i09Ixqld011358 for ; Fri, 9 Jan 2004 13:59:52 -0500 Received: from be-research.ucsd.edu (be-research.ucsd.edu [132.239.236.13]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i09IxbX9023627 for ; Fri, 9 Jan 2004 13:59:38 -0500 Received: from localhost (dsteiger@localhost) by be-research.ucsd.edu (8.11.1/8.11.1) with ESMTP id i09IxbN3848020 for ; Fri, 9 Jan 2004 10:59:37 -0800 (PST) Date: Fri, 9 Jan 2004 10:59:36 -0800 From: Don Steiger To: chemistry-.at.-ccl.net Subject: Alternative to dielectric for polarization in Poisson equation. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hello, I would like to use the Poisson Boltzmann equation to model polymerization. This approach requires the use of a dielectric value for the monomers. When the monomers are far apart, this may produce reasonable results. However, as the monomers approach each other, a constant scalar dielectric model will break down. Does anybody know of any papers that correct for polarization using some other approach? Thanks, Don From chemistry-request@ccl.net Fri Jan 9 14:37:26 2004 Received: from server.ccl.net (server.ccl.net [192.153.40.39]) by servernd.ccl.net (8.12.8/8.12.8) with ESMTP id i09JbOld011537 for ; Fri, 9 Jan 2004 14:37:24 -0500 Received: from visual1.chem.pitt.edu (visual1.chem.pitt.edu [136.142.153.211]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i09Jb7X9026682 for ; Fri, 9 Jan 2004 14:37:07 -0500 Received: from darth (ararat.chem.pitt.edu [136.142.109.25]) by visual1.chem.pitt.edu (8.12.6-20030917/8.12.6) with SMTP id i09JWMRP002115 for ; Fri, 9 Jan 2004 14:32:24 -0500 Message-ID: <01f001c3d6e7$f2bb3390$196d8e88@darth> From: "Kadir Diri" To: References: <1073652819.3758.7.camel@thallium> Subject: Re: CCL:Gaussian 03 on AMD64 and G5's Date: Fri, 9 Jan 2004 14:36:59 -0500 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1158 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 X-Spam-Status: No, hits=1.1 required=7.0 tests=MAILTO_TO_SPAM_ADDR autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net X-Spam-Level: * Hi! Can we add the Opteron to the list also? Has anyone come up with a makefile for 64 bit Gaussian 03 for an Opteron? kadir ----- Original Message ----- From: "Grant Hill" To: Sent: Friday, January 09, 2004 7:53 AM Subject: CCL:Gaussian 03 on AMD64 and G5's > Hello, > > My apologies if this has been covered at all but the archive search is > currently having a couple of problems. > > I was wondering if anyone has any experiences they're willing to share > (good or bad) with getting Gaussian 03 running on an AMD64 platform or > on an apple G5 (in a 64-bit environment)? > > I will summarise for posterity if there's enough interest. > > Grant Hill > > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: line > and send your message to: CHEMISTRY.-at-.ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST.-at-.ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jkl.-at-.ccl.net (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > From chemistry-request@ccl.net Fri Jan 9 18:38:17 2004 Received: from cornell.edu (cornell.edu [132.236.56.6]) by servernd.ccl.net (8.12.8/8.12.8) with ESMTP id i09NcCld012223 for ; Fri, 9 Jan 2004 18:38:14 -0500 Received: from cornell.edu (sleepy.ccmr.cornell.edu [128.84.241.118]) by cornell.edu (8.9.3p2/8.9.3) with ESMTP id SAA25085 for ; Fri, 9 Jan 2004 18:38:36 -0500 (EST) Message-ID: <3FFF3B7C.6040303[at]cornell.edu> Date: Fri, 09 Jan 2004 18:38:36 -0500 From: Connie Chang User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.4) Gecko/20030703 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry[at]ccl.net Subject: CCL: G98 error link Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.9 required=7.0 tests=FROM_ENDS_IN_NUMS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi -- I'm doing a geometric optimization using G98, DFT with B3LYP theory, 6-31G basis set and I get this error: Has someone seen this before and knows what the error means and why it failed? Thanks, Connie Sum of Mulliken charges= 432.00000 Electronic spatial extent (au): = 0.0000 Charge= 432.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= 28481.7742 YY= 6575.5817 ZZ= 4648.2067 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0414 YYY= 0.0053 ZZZ= 0.0024 XYY= -0.0002 XXY= -0.0055 XXZ= -0.0224 XZZ= -0.0126 YZZ= 0.0052 YYZ= -0.0112 XYZ= -0.0004 Hexadecapole moment (Debye-Ang**3): XXXX=615291.5456 YYYY= 36319.1035 ZZZZ= 18244.8239 XXXY= 0.0506 XXXZ= 0.0087 YYYX= -0.0074 YYYZ= 0.0057 ZZZX= 0.0020 ZZZY= -0.0042 XXYY= 84021.9631 XXZZ= 60172.7555 YYZZ= 9451.6169 XXYZ= 0.0036 YYXZ= 0.0167 ZZXY= -0.0096 N-N= 3.063264211803D+04 E-N= 0.000000000000D+00 KE= 0.000000000000D+00 GetPT: LenPT= 0 but LenDen= 210276. Error termination via Lnk1e in /usr/local/g98/linda-exe/l701.exel. Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 199 Int= 0 D2E= 0 Chk= 36 Scr= 1