From jochen@amiga.chemie.uni-konstanz.de Thu Dec 11 04:39:46 1997 Received: from amiga.chemie.uni-konstanz.de for jochen@amiga.chemie.uni-konstanz.de by www.ccl.net (8.8.3/950822.1) id EAA27406; Thu, 11 Dec 1997 04:26:55 -0500 (EST) Received: (from jochen@localhost) by amiga.chemie.uni-konstanz.de (8.8.5/8.6.9) id KAA31530; Thu, 11 Dec 1997 10:25:27 +0100 Date: Thu, 11 Dec 1997 10:25:27 +0100 Message-Id: <199712110925.KAA31530@amiga.chemie.uni-konstanz.de> From: Jochen Buehler To: Guangyu Sun Cc: chemistry@www.ccl.net Subject: CCL:G:multiprocessing of g94 In-Reply-To: References: X-Mailer: VM 6.31 under 20.2 XEmacs Lucid Mime-Version: 1.0 (generated by tm-edit 7.97) Content-Type: multipart/mixed; boundary="Multipart_Thu_Dec_11_10:25:26_1997-1" Content-Transfer-Encoding: 7bit --Multipart_Thu_Dec_11_10:25:26_1997-1 Content-Type: text/plain; charset=US-ASCII Guangyu Sun writes: > > Dear CCLer's > Recently we got a new machine which is Sun Microsystems Ultra Enterprise > 4000 with two 250 Megaherz processors. But when we compiled G94.e1 on it > and run some test jobs, only one processor could be used even with > "% nproc=2". Have a look at the Gaussian web site at http://www.gaussian.com. There seems to exist a parallel version for Solaris but it needs LINDA. Otherwise it'll run sequential only. Best regards Jochen --Multipart_Thu_Dec_11_10:25:26_1997-1 Content-Type: text/plain; charset=US-ASCII Jochen Buehler EMail: jochen@amiga.chemie.uni-konstanz.de AG Prof. Dr. Daltrozzo buehler@chemie.uni-konstanz.de Fakultaet fuer Chemie Phone: +49-7531-882094 Universitaet Konstanz Fax: +49-7531-883043 --Multipart_Thu_Dec_11_10:25:26_1997-1-- From wahle@msi.com Thu Dec 11 06:39:34 1997 Received: from bioc1.msi.com for wahle@msi.com by www.ccl.net (8.8.3/950822.1) id FAA27979; Thu, 11 Dec 1997 05:49:12 -0500 (EST) Received: by bioc1.msi.com (5.64/0.0) id AA24779; Thu, 11 Dec 97 02:49:07 -0800 Received: from mica.msi.com(146.202.6.217) by bioc1.msi.com via smap (V2.0) id xma024775; Thu, 11 Dec 97 02:48:45 -0800 Received: from scheiner-pc.msi.com (visitor1.msicam.co.uk) by mica.biosym.com.msi.com (4.1/SMI-4.1) id AA15607; Thu, 11 Dec 97 02:56:54 PST Message-Id: <3.0.32.19971211044905.0069beb8@146.202.6.217> X-Sender: wahle@146.202.6.217 X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Thu, 11 Dec 1997 04:49:11 -0600 To: chemistry@www.ccl.net From: "Mark C. Wahle" Subject: International Symposium from MSI Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Molecular Simulations announces a major International Symposium, "New Approaches in Pharmaceutical Development". This event will be held on February 19th and 20th, 1998, in San Diego, California. The Symposium will comprise lectures and discussion sessions involving leading researchers in this rapidly developing field. Speakers will include Professors Bennema, Desiraju, Karfunkel, Morris, and Myerson. Poster sessions will provide further opportunities to present and review current research. A reception and dinner will allow informal interaction with fellow attendees and speakers. The main topics will be new computational and experimental techniques relevant to the crystallization and formulation of organic compounds. The event will be of interest to anyone involved in pharmaceutical development, as well as researchers and managers in industries such as agrochemicals, pigments, explosives, and other fine chemicals. The focus will be on the practical use of simulation to solve problems of commercial significance in areas such as polymorphism and control of crystal morphology. Speakers will describe new approaches that address these issues and discuss active research aimed at optimizing and improving current methodology. This Symposium will be held immediately after the first worldwide meeting of MSIs Pharmaceutical Development Consortium. The Consortium brings together commercial research organizations, MSIs expert staff, and a panel of academic advisors to drive a research program focused on developing simulation methods to address problems in pharmaceutical development and formulation. As well as benefiting from the Symposium, attendees have the opportunity to interact with Consortium members and advisors. Registration for the Symposium is free of charge and includes lunches, a reception during the poster session, and the Symposium dinner. The venue will be the Princess Resort Island in Mission Bay, San Diego, which combines an idyllic setting with state-of-the-art facilities and services. Attendees are cordially invited to present their work at the poster session. If you are interested in attending, please contact Deborah Kelso at MSIs headquarters in San Diego (dak@msi.com). Further details will be posted at MSIs web site, http://www.msi.com/info/consortia/pdc/Symposium.html. ---------------------------------------------------------- Mark C. Wahle, Ph.D. | Phone: WORK (314) 849-5852 PDC Applications Scientist | FAX (314) 849-5863 Molecular Simulations Inc. | Email: wahle@msi.com 9641 Chancelorsville Drive | Web: http://www.msi.com St. Louis, MO 63126 | ---------------------------------------------------------- From daemon@listserv.oit.unc.edu Thu Dec 11 10:39:35 1997 Received: from listserv.oit.unc.edu for daemon@listserv.oit.unc.edu by www.ccl.net (8.8.3/950822.1) id KAA29922; Thu, 11 Dec 1997 10:19:11 -0500 (EST) Received: from daemon@localhost (fake: root@login3.isis.unc.edu (port 1085) ([152.2.25.133])) by listserv.oit.unc.edu with ESMTP id <222401-10253>; Thu, 11 Dec 1997 10:17:42 -0500 Received: by email.unc.edu id <65621-51222>; Thu, 11 Dec 1997 10:18:19 -0500 Date: Thu, 11 Dec 1997 10:18:18 -0500 (EST) Sender: Fake-Sender: Shubin Liu From: Shubin Liu X-Sender: shubin@login3.isis.unc.edu To: chemistry@www.ccl.net cc: Shubin Liu Subject: CCL: Question about G94 DFT calculations In-Reply-To: <348CAFE4.66DD@rudjer.irb.hr> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, all: We recently come up to realize some strange error in G94 DFT calculations. We found that the total energy is NOT equal to the sum of the kinetic, nuclear-electron attraction, electron- electron replsion, and nuclear-nuclear repulsion energies, i.e., E = T + Vne + Vee + Vnn is violated in G94 DFT runs. Could someone please tell us what is going on in there? Thank you in adavnce! Have a nice day! Shubin ............................................................................. Shubin Liu Department of Chemistry Email: shubin@email.unc.edu Kenan Hall A207, CB# 3290 sliu@mulliken.chem.unc.edu University of North Carolina Home Page: http://www.unc.edu/~shubin Chapel Hill, NC 27599-3290 Tel : (919) 962-0150 (Office) USA Fax : (919) 962-2388 ............................................................................. From salvador@itqb.unl.pt Thu Dec 11 10:49:25 1997 Received: from gatekeeper.itqb.unl.pt for salvador@itqb.unl.pt by www.ccl.net (8.8.3/950822.1) id KAA29909; Thu, 11 Dec 1997 10:17:10 -0500 (EST) Received: (from uucp@localhost) by gatekeeper.itqb.unl.pt (8.8.6/8.8.6) id PAA00632 for ; Thu, 11 Dec 1997 15:16:58 GMT Received: from ctqb04.itqb.unl.pt(193.136.182.4) by gatekeeper.itqb.unl.pt via smap (V1.3) id sma000466; Thu Dec 11 15:16:49 1997 Received: from milou.itqb.unl.pt by CTQB04 (MX V3.1) with SMTP; Thu, 11 Dec 1997 16:21:19 EST Message-ID: <1.5.4.32.19971211152309.0069bbe4@ctqb04.itqb.unl.pt> X-Sender: salvador@ctqb04.itqb.unl.pt X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 11 Dec 1997 15:23:09 +0000 To: chemistry@www.ccl.net From: Armindo Salvador Subject: Intl Symp. on Power-Law Modelling of Biol. Systems PowBioSys - International Symposium on Power-Law Modelling of Biological Systems Oeiras (Portugal), October 4-7, 1998 This is the FIRST ANNOUNCEMENT and PRE-REGISTRATION of the International Symposium on Power-Law Modelling of Biological Systems - PowBioSys. This symposium is centred on, but not restricted to, developments of the power-law formalism and on its applications to biological problems, from the molecular to the ecological levels. The following types of contributions are welcome: * mathematical contributions bearing on or applying the power-law formalism; * applications of the power-law formalism to biological problems; * other applications of the power-law formalism (Chemistry, Physics, Economics, Engineering, etc.); * contributions that do not involve the power-law formalism but fall within the scope of the biological themes of the sessions. The contributions can be presented as seminars, posters, or software demonstrations. For more information and preregistration please visit our homepage at http://www.itqb.unl.pt/sss5/ Armindo Salvador Gr. de Bioquimica e Biologia Teoricas | Lab. de Sistemas Micro-heterogeneos Instituto Rocha Cabral | Inst. de Tecnologia Quimica e Biologica Cc. Bento da Rocha Cabral, 14 | Apartado 127 P-1250 LISBOA | P-2780 OEIRAS Portugal From elewars@alchemy.chem.utoronto.ca Thu Dec 11 15:39:39 1997 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.8.3/950822.1) id PAA01580; Thu, 11 Dec 1997 15:03:04 -0500 (EST) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id PAA12806 for chemistry@www.ccl.net; Thu, 11 Dec 1997 15:03:05 -0500 (EST) Date: Thu, 11 Dec 1997 15:03:05 -0500 (EST) From: "E. Lewars" Message-Id: <199712112003.PAA12806@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: FORCE CONSTANTS: THANKS AND A NOTE Thanks to all who responded to my request for the C-C force constant. CAUTION: at least one book lists "force constants" which are really not force constants, but rather the proportionality constants in E = k(l-l_eq)^2 Because of the way k_force is defined, integrating rdr introduces a factor of 1/2, and k_f = 2k. E. Lewars = From elewars@alchemy.chem.utoronto.ca Thu Dec 11 16:10:47 1997 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.8.3/950822.1) id PAA01691; Thu, 11 Dec 1997 15:28:30 -0500 (EST) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id PAA14082 for chemistry@www.ccl.net; Thu, 11 Dec 1997 15:28:27 -0500 (EST) Date: Thu, 11 Dec 1997 15:28:27 -0500 (EST) From: "E. Lewars" Message-Id: <199712112028.PAA14082@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: ORIGIN OF IDEA OF PE SURFACE? 1997 Dec 11 Hello, Does anyone know when and how the idea of a potential energy surface came into chemistry? I think it was probably in the early 20th century, and it may have come from 19th century physics. Or it may have evolved from the simple E vs. reaction coordinate 2-dimensional diagram--who first used that? A PES may be viewed mathematically or pictorially, and the two viewpoints need not have entered chemistry simultaneously: mathematically E = f(x1,y1,z1; x2,y2,z2;....xn,yn,zn) pictorially E ^ | | With chicken wire draped over it | | | | / ------------------> q2 / / . / .... q1 Thanks E. Lewars ======== From daemon@listserv.oit.unc.edu Thu Dec 11 17:39:39 1997 Received: from listserv.oit.unc.edu for daemon@listserv.oit.unc.edu by www.ccl.net (8.8.3/950822.1) id RAA02130; Thu, 11 Dec 1997 17:02:21 -0500 (EST) Received: from daemon@localhost (fake: root@login3.isis.unc.edu (port 2433) ([152.2.25.133])) by listserv.oit.unc.edu with ESMTP id <222257-10254>; Thu, 11 Dec 1997 17:01:01 -0500 Received: by email.unc.edu id <65621-74780>; Thu, 11 Dec 1997 17:01:41 -0500 Date: Thu, 11 Dec 1997 17:01:28 -0500 (EST) Sender: Fake-Sender: Shubin Liu From: Shubin Liu X-Sender: shubin@login3.isis.unc.edu To: chemistry@www.ccl.net Subject: Re: CCL: Question about G94 DFT calculations In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, all: Since I posted the question below in CCL, I received several message which seemingly misunderstood the situation. Sorry that I did not make things clear enough. I feel necessary to add following two points. (1) I am sure that Vee component includes the exchange-correlation part, because it is defined as Vee = J + Exc where J is the classical Coulomb repulsion energy and Exc is the exchange-correlation energy. (2) The second point is that the error in following equality E = T + Vne + Vee + Vnn is actually very small, often in the third or forth decimal. But it should not be so, right?! It supposedly should be the exact equation!!! I am still soliciting answers to this question. Thanx a lot to those of you who paid the attention and who gave me response. With best regards! Shubin ----------------------------------------------------------------- MY ORIGINAL QUESTION POSTED: > > We recently come up to realize some strange error in G94 DFT > calculations. We found that the total energy is NOT equal to > the sum of the kinetic, nuclear-electron attraction, electron- > electron replsion, and nuclear-nuclear repulsion energies, i.e., > E = T + Vne + Vee + Vnn > is violated in G94 DFT runs. Could someone please tell us what is > going on in there? Thank you in adavnce! > ------------------------------------------------------------------- ............................................................................. Shubin Liu Department of Chemistry Email: shubin@email.unc.edu Kenan Hall A207, CB# 3290 sliu@mulliken.chem.unc.edu University of North Carolina Home Page: http://www.unc.edu/~shubin Chapel Hill, NC 27599-3290 Tel : (919) 962-0150 (Office) USA Fax : (919) 962-2388 ............................................................................. From guo@indigo.ucdavis.edu Thu Dec 11 19:39:41 1997 Received: from indigo.ucdavis.edu for guo@indigo.ucdavis.edu by www.ccl.net (8.8.3/950822.1) id TAA03064; Thu, 11 Dec 1997 19:27:11 -0500 (EST) Received: from indigo.ucdavis.edu by indigo.ucdavis.edu via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) for id QAA18191; Thu, 11 Dec 1997 16:30:31 -0800 Date: Thu, 11 Dec 1997 16:30:31 -0800 (PST) From: Jianxin Guo To: chemistry@www.ccl.net Subject: G: f-shell function Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I am sorry to ask a simgle question. I will use the 'pure' f-shell gaussian atomic function. I do not know how the cardian was constructed and what is the normalization factors. I have looked through some books, but there are just the expression as f-shell: l m n 2 N.X . Y .Z .exp(-alpha.R ) I also can not obtain the precise normalization factor. Thanks in advances. Jianxin Guo