From Sundar_Sundararajan@xn.xerox.com Wed Sep 4 10:53:05 1996 Received: from alpha.xerox.com for Sundar_Sundararajan@xn.xerox.com by www.ccl.net (8.7.5/950822.1) id KAA22650; Wed, 4 Sep 1996 10:26:39 -0400 (EDT) Received: from x-xn-ngm-smtp.cinops.xerox.com ([13.250.20.12]) by alpha.xerox.com with SMTP id <14572(4)>; Wed, 4 Sep 1996 07:16:12 PDT X-Nvlenv-01Date-Transferred: 04-Sep-1996 10:26:13 -0400; at X-WB-XN-AREA.XN X-Nvlenv-01Date-Transferred: 4-Sep-1996 10:17:39 -0400; at X-XN-NGM-SMTP.XN X-Nvlenv-01Date-Posted: 04-Sep-1996 10:25:31 -0400; at X-WB-XRCC-MS1.xn Date: Wed, 4 Sep 1996 07:14:06 PDT From: Sundar_Sundararajan@xn.xerox.com (Sundararajan,Sundar) To: chemistry@www.ccl.net Subject: subscribe Message-Id: <"<5B8E2D328118657C>5B8E2D328118657C@X-WB-XRCC-MS1.xn"@-SMF-> subscribe Sundar_Sundararajan@xn.xerox.com From jeanne@tc.cornell.edu Wed Sep 4 13:23:58 1996 Received: from theory.tc.cornell.edu for jeanne@tc.cornell.edu by www.ccl.net (8.7.5/950822.1) id MAA23250; Wed, 4 Sep 1996 12:41:54 -0400 (EDT) Received: from [128.84.181.75] (JEANNE.TC.CORNELL.EDU [128.84.181.75]) by theory.tc.cornell.edu (8.6.9/8.6.6) with SMTP id MAA67988; Wed, 4 Sep 1996 12:41:48 -0400 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 4 Sep 1996 12:52:00 -0500 To: CHEMISTRY@www.ccl.net From: jeanne@TC.Cornell.EDU (Jeanne C. Butler) Subject: REMINDER - Biochemistry Applications Software Workshop Cc: marcia@TC.Cornell.EDU * * * * * * * * * * * * * * * * * * * * * SPACE STILL AVAILABLE * * * * * * * * * * * * * * * * * * * * * Biochemistry Applications Software Workshop October 20 - 22, 1996 Cornell Theory Center Cornell University Ithaca, NY Registration deadline: September 6, 1996 The Cornell Theory Center (CTC), a nationally funded high-performance computing and communications center, is offering three days of lecture and laboratory sessions on some popular computational chemistry packages. A mix of software for electronic structure calculations and software for molecular dynamics modeling will be presented by the developers. There will be time for hands-on work with each code using the CTC's 512-processor IBM SP. This workshop will emphasize choosing the right software package for your application problem and using it effectively. Participants are expected to have some background theoretical knowledge of molecular mechanics, ab initio molecular orbital theory, and semi-empirical methods; prior experience with UNIX is highly desirable. The speakers --------------- Doug Fox, Gaussian, Inc.: Gaussian 94 Mark Gordon, Iowa State University: GAMESS Byron Lengsfield, IBM Almaden Research Center: Mulliken Rich Friesner, Columbia University & Schroedinger, Inc.: PS-GVB Akbar Nayeem, Tripos, Inc.: SYBYL Frank Axe, Molecular Simulations, Inc.: DMol, QuanteMM Who should attend ---------------------- This workshop is appropriate for faculty, postdocs, and graduate students interested in molecular modeling and electronic structure calculations. Professionals in the pharmaceutical, biomedical, and chemical industries may wish to attend. Although several of the codes run in parallel on the SP, no prior knowledge of parallel processing is required for this workshop. The facilities --------------- One half-day session will be devoted to each software package. Each talk will be followed by a hands-on session in CTC's training facility, giving all participants a chance to work with the software with help from the developer and CTC staff. The training facility is equipped with 44 IBM RS/6000 workstations and 12 SGI Indys. Further information ----------------------- For the latest detailed information on the agenda, the speakers, their software packages, and registration forms, see http://www.tc.cornell.edu/Edu/Upcoming/biochem.html. For additional information, please contact: Jeanne Butler jeanne@tc.cornell.edu From son@cc.nifhi.ac.ru Wed Sep 4 16:53:10 1996 Received: from netserv1.free.net for son@cc.nifhi.ac.ru by www.ccl.net (8.7.5/950822.1) id PAA24190; Wed, 4 Sep 1996 15:55:21 -0400 (EDT) Received: from cc.nifhi.ac.ru by netserv1.free.net (8.6.12.C2.1/8s) with ESMTP id XAA24538 for ; Wed, 4 Sep 1996 23:55:19 +0400 Received: from [193.233.8.21] (5t62.nifhi.ac.ru [193.233.8.21]) by cc.nifhi.ac.ru (8.6.11/8.6.9) with SMTP id PAA13724 for ; Wed, 4 Sep 1996 15:28:14 GMT Date: Wed, 4 Sep 96 02:55:54 CST From: "Irina K. Vorontsova" Message-Id: <26351.son@cc.nifhi.ac.ru> X-Minuet-Version: Minuet1.0_Beta_16 Reply-To: X-POPMail-Charset: English To: CHEMISTRY@www.ccl.net Subject: Semiempirical NDO parameters for K and Ca Dear Colleagues, could everybody help us with some references connected with semiempirical NDO parameters (CNDO or INDO type methods) for K and Ca? Thank's a lot in advance, Irina Vorontsova From akhavr@compchem.kiev.ua Wed Sep 4 18:53:13 1996 Received: from jumbo.carrier.kiev.ua for akhavr@compchem.kiev.ua by www.ccl.net (8.7.5/950822.1) id SAA25013; Wed, 4 Sep 1996 18:10:07 -0400 (EDT) Received: from sivka.carrier.kiev.ua (root@sivka.carrier.kiev.ua [193.193.193.101]) by jumbo.carrier.kiev.ua (8.7.5/8.7.3) with ESMTP id BAA11675; Thu, 5 Sep 1996 01:09:41 +0300 (EET DST) Received: (from uucompch@localhost) by sivka.carrier.kiev.ua (Sendmail 8.who.cares/1) with UUCP id AAA24917; Thu, 5 Sep 1996 00:58:03 +0300 (EET DST) X-Authentication-Warning: sivka.carrier.kiev.ua: uucompch set sender to akhavr@compchem.kiev.ua using -f Received: from netmaster (akhavr@loopback [127.0.0.1]) by netmaster.compchem.kiev.ua (8.6.9/8.6.9) with SMTP id AAA07403; Thu, 5 Sep 1996 00:24:55 +0200 Sender: akhavr@compchem.kiev.ua Message-ID: <322E01B5.C2A626D@compchem.kiev.ua> Date: Thu, 05 Sep 1996 00:24:53 +0200 From: Andrey V Khavryutchenko Organization: Computational Chemistry Group X-Mailer: Mozilla 2.0 (X11; I; Linux 2.0.7 i486) MIME-Version: 1.0 To: Jens Spanget-Larsen CC: chemistry@www.ccl.net Subject: Re: CCL:Dirac's famous statement References: <326D845C86@virgil.ruc.dk> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Jens Spanget-Larsen wrote: > > To the CCL community: > > The following statement by the great British theoretician P. A. M. > Dirac is frequently quoted in textbooks and papers: > > "The underlying physical laws necessary for the matematical theory of > a large part of physics and the whole of chemistry are ... completely > known" > > He should have made this statement in 1928 (or 1929), and, according > to my notes, he should have continued: "The difficulty is only that > the exact application of these laws leads to equations much too > complicated to be soluble. It therefore becomes desirable that > approximate practical methods of applying quantum maechanics should > be developed, which can lead to an explanation of the main features > of atomic systems without too much computation" > > I would like to read the original source of these interesting > remarks, apparently made only some months after the birth of quantum > mechanics. But where did Dirac publish his famous statement? > Dirac P.A.M., Proc. Roy. Soc. (London), A 123, 714 (1929) The reference is taken from russian translation of Fudjinaga's "MO Theory" (hope I've correctly translated back both his name and name of the book). BTW, if someone would bother to drop me a copy of this article. either by e-mail or snail-mail, I'll be wery thankfull. It's rather diffucult to get such old article here. SY, Andrey -- Andrey V Khavryutchenko akhavr@compchem.kiev.ua Revutskogo str. 13, ap. 149 253091 Kiev, Ukraine Interests: Computational Chemistry, Nanotech, OOA&OOP, The Net