From jkl@ccl.net Sat Jun 13 14:49:39 1998 Return-Path: Received: from hermes.cns.iit.edu (hermes.cns.iit.edu [192.41.245.195]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id OAA13140 for ; Sat, 13 Jun 1998 14:49:38 -0400 (EDT) Received: from kristina.chem.iit.edu by iit.edu (PMDF V5.1-10 #29144) with SMTP id <0EUI00A1M6YRI1@iit.edu> for jkl@ccl.net; Sat, 13 Jun 1998 13:49:39 -0500 (CDT) Date: Sat, 13 Jun 1998 13:48:13 -0500 From: Peter Lykos Subject: Site for Intl Conf on Comp in Chem Res and Educ (ICCCRE 2000) To: chemistry@www.ccl.net Cc: lykos@charlie.cns.iit.edu Reply-to: Lykos@charlie.cns.iit.edu Message-id: <3582C96C.2BF3@charlie.iit.edu> The series of Intl Conf on Comp in Chem Res and Edn was started in 1971 at NIU. The XIIth happened at the Univ of Pune, Pune, India, 5-9 Jan 98. We are seeking a host for ICCCRE 2000. The week long conferences, usually done in an interesting location at a time convennient for academics involve a program backbone of about 10-12 well established computational chemists in complementary areas fleshed out with contributed papers and poster sessions. The host country is thus able to provide a broad and deep opportunity, especially for its young people, for exposure to what is current and choice in computational chemsitry including ample opportunity for one-on-one discussion. I would be happy to send further information to interested parties. Peter Lykos From lavelle@mbi.ucla.edu Mon Jun 15 01:48:11 1998 Received: from theta1.ben2.ucla.edu (theta1.ben2.ucla.edu [164.67.131.35]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id BAA07185 Mon, 15 Jun 1998 01:48:10 -0400 (EDT) Received: from ewald.mbi.ucla.edu (ewald.mbi.ucla.edu [128.97.39.21]) by theta1.ben2.ucla.edu (8.8.8/8.8.8) with SMTP id WAA13672 for ; Sun, 14 Jun 1998 22:48:11 -0700 Received: from red5.mbi.ucla.edu by ewald.mbi.ucla.edu (5.65v3.2/1.1.10.5/09Oct97-1217PM) id AA30457; Sun, 14 Jun 1998 22:48:11 -0700 Message-Id: <3.0.32.19980614225419.009bc460@mbi.ucla.edu> X-Sender: lavelle@mbi.ucla.edu X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Sun, 14 Jun 1998 22:54:19 -0700 To: chemistry@www.ccl.net From: Laurence Lavelle Subject: Info on CRYSTAL 95 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Anyone got pointers to CRYSTAL 95. It appears not to be listed at SINCRIS. Who distributes it? Thanks Laurence From ep7@dent.okayama-u.ac.jp Mon Jun 15 04:35:45 1998 Received: from deews1.dent.okayama-u.ac.jp (deews1.dent.okayama-u.ac.jp [150.46.202.36]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA07997 Mon, 15 Jun 1998 04:35:42 -0400 (EDT) From: ep7@dent.okayama-u.ac.jp Received: from [150.46.140.80] (yobou2.dent.okayama-u.ac.jp [150.46.140.80]) by deews1.dent.okayama-u.ac.jp (8.8.8/3.6W) with SMTP id RAA15772 for ; Mon, 15 Jun 1998 17:36:46 +0900 (JST) Message-Id: <199806150836.RAA15772@deews1.dent.okayama-u.ac.jp> Date: Mon, 15 Jun 1998 17:52:46 +0900 To: CHEMISTRY@www.ccl.net Subject: newzmat for mixing internal and cartesian coordinates MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Dear Sir: I would like to ask about using newzmat for mixing internal and cartesian coordinates. Please replay to me. Thank you. Masao Masamura Preventive Dentistry Okayama University Dental School Shikata-cho, 2-5-1 Okayama 700 Japan FAX: 81-86-235-6714 e-mail: ep7@dent.okayama-u.ac.jp From mforster@nibsc.ac.uk Mon Jun 15 04:58:05 1998 Received: from nibsc.ac.uk (comsig.nibsc.ac.uk [193.62.43.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id EAA08072 Mon, 15 Jun 1998 04:57:59 -0400 (EDT) Received: from chalsig.nibsc.ac.uk by nibsc.ac.uk via ESMTP (951211.SGI.8.6.12.PATCH1502/940406.SGI.1(NIBSC)) id JAA02096; Mon, 15 Jun 1998 09:57:01 +0100 Received: by chalsig.nibsc.ac.uk (951211.SGI.8.6.12.PATCH1502/client-1.3.1(NIBSC)) id JAA05213; Mon, 15 Jun 1998 09:57:01 +0100 Date: Mon, 15 Jun 1998 09:57:01 +0100 From: mforster@nibsc.ac.uk (mforster) Message-Id: <199806150857.JAA05213@chalsig.nibsc.ac.uk> To: chemistry@www.ccl.net Subject: ONIOM Cc: mforster@nibsc.ac.uk Dear Cyber Chemists Would somebody care to explain the basics of the Morokuma ONIOM model in a little more detail, perhaps with some verified WWW links ? Dr Mark J Forster Ph.D. Principal Scientist Informatics Laboratory National Institute for Biological Standards and Control Blanche Lane, South Mimms, Hertfordshire EN6 3QG, United Kingdom. Tel 01707 654753 FAX 01707 646730 E-mail mforster@nibsc.ac.uk From dgeuenic@tu-bs.de Mon Jun 15 06:05:50 1998 Received: from rzcomm1.rz.tu-bs.de (root@rzcomm1.rz.tu-bs.de [134.169.9.107]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA08363 Mon, 15 Jun 1998 06:05:46 -0400 (EDT) Received: from rzab0.rz.tu-bs.de (daemon@rzab0.rz.tu-bs.de [134.169.9.28]) by rzcomm1.rz.tu-bs.de (8.8.6/8.8.6) with ESMTP id MAA26295 for ; Mon, 15 Jun 1998 12:05:42 +0200 (METDST) Received: from indigo1.org-chem.nat.tu-bs.de by rzab0.rz.tu-bs.de with SMTP (1.37.109.24/15.6) id AA272315131; Mon, 15 Jun 1998 12:05:31 +0200 Sender: geuenich@ws.rz.tu-bs.de Message-Id: <3584F1E3.41C6@tu-bs.de> Date: Mon, 15 Jun 1998 12:05:23 +0200 From: Daniel Geuenich X-Mailer: Mozilla 2.0S (X11; I; IRIX64 6.2 IP26) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: 3D-grid of current density tensors Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear all, My question concerns the computation of NMR/magnetic properties under Gaussian 94. I am interested in generating a plot of the current density. When using the NMR=CSGT or NMR=IGAIM keyword, Gaussian 94 prints only one current density tensor, but what I need is a calculation of the current density tensor over a 3-dimensional grid of points. Is it possible to do this with Gaussian 94? When not, which program is capable of doing such a job? Thanks Daniel Geuenich e-mail: D.Geuenich@tu-bs.de From SCIENCELINK@webtv.net Mon Jun 15 07:33:32 1998 Received: from mailsorter-105.bryant.webtv.net (mailsorter-105.iap.bryant.webtv.net [207.79.35.95]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA08952 Mon, 15 Jun 1998 07:33:32 -0400 (EDT) Received: from mailtod-102.iap.bryant.webtv.net (mailtod-102.iap.bryant.webtv.net [207.79.35.82]) by mailsorter-105.bryant.webtv.net (8.8.8/ms.gso.08Dec97) with ESMTP id EAA23598; Mon, 15 Jun 1998 04:32:05 -0700 (PDT) Received: (from production@localhost) by mailtod-102.iap.bryant.webtv.net (8.8.8/mt.gso.26Feb98) id EAA07347; Mon, 15 Jun 1998 04:32:05 -0700 (PDT) Message-Id: <199806151132.EAA07347@mailtod-102.iap.bryant.webtv.net> From: SCIENCELINK@webtv.net (BARRY BITTINGER SR.) Date: Mon, 15 Jun 1998 07:32:05 -0400 To: chemistry@www.ccl.net Cc: chemistry@ccl.net, oreilly@foxnews.com, kris.boulez@rug.ac.be, bobf@msi.com, jim-currie@unixmail.pacific.edu, dchin@emporor.harvard.edu, tgath@ochyh.cnyric.org, cstajs@staffs.ac.uk, to2@umail.umd.edu, romiraol@ulkym.louisville.edu, listserv@igm.unicamp.br, Oliver@dhux20.csudh.edu, wiggins@indiana.edu, R.a.cottis@umist.as.uk, vdolnik@ipm.cz Subject: Global warming, The real reason. Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Content-Transfer-Encoding: 7BIT MIME-Version: 1.0 (WebTV) We live in a world that is so complicated, it makes it hard at times to find solutions to simple problems. even though the answer lies right under our nose. I think that is what has happened in the case of global warming. I think the answer lies in the forth state of matter Plasma. plasma by definition is ionized gas, or the state that chemicials are in after they are burned to the point that they become nutral unstable molicules, ions, atoms, clusters of atoms, and free electrons. I know this deserves an explaination. Matter exists in fours levels, solid, liquid, gas, then the one we don't talk about, plasma. Plasma is the fourth state of matter, it differs from the other three states of matter in that it's ionized, nutral, unable to reunite with other molicules. When plasma is introduced into the air it stays there. Its ionization prevents plasma from reuniting with other molicules. The chemicals that are now in question, in my view, namely fossel fuels, don't fit into the answer very well because in order for them to be causing the massive gasious buildup that is accuring, you have to go outside of true science, and find make believe hypothisis that doesn,t jive in true science. In order for the chemicals in question to be going what they are accused of, They have to be in that fourth state of matter, plasma. I think there is another reason for the massive buildup of dangerious ionized gas in the air. That of thermal chemical rocket fuel. particularly solid rocket fuel. If you examine the contents o f solid rocket fuel you will see what I mean. atomized aluminum powder (fuel). 16% ammonium perchlorarte (oxidizer). 69.83% Iron oxide powder (catalyst). 17% (vasries). polybutadiene acrylic acid acrylonitrile (binder). 12% AKA carbonated polyester. Epoxy curing agent. 2% (2.2 million lbs each launch) the above is taken from NASA'S space shutle launch data. The next thing that you must know in order to understand the problem is thermite. Thermite is a chemical process using aluminum and iron oxide when the two are ignited they produce a violent chemical reaction that causes there mixture and components to become very hot, about 5000 degrees. Thermite by definition produces plasma. Thermite is present in solid rocket fuel. The reason I think we need to understand the contents of solid rocket fuel is because I think therein lies the answer for the dangerious weather patterns producing the tornadoes, storms and floods. Also a close look at the plasma I think is produced by burning chemical rocket fuel will unvail the reason for many unexplained health problems. Please understand that I feel that failure to get to the bottum of this serious problem has spelled disaster for so many of my fellow Americans. I'm sure that plasma must be added to the research before any relief will be realized. From Barry W. Bittinger Sr. SCIENCELINK@webtv.com From SCIENCELINK@webtv.net Mon Jun 15 07:48:42 1998 Received: from mailsorter-105.bryant.webtv.net (mailsorter-105.iap.bryant.webtv.net [207.79.35.95]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA09084 Mon, 15 Jun 1998 07:48:41 -0400 (EDT) Received: from mailtod-102.iap.bryant.webtv.net (mailtod-102.iap.bryant.webtv.net [207.79.35.82]) by mailsorter-105.bryant.webtv.net (8.8.8/ms.gso.08Dec97) with ESMTP id EAA01910; Mon, 15 Jun 1998 04:48:25 -0700 (PDT) Received: (from production@localhost) by mailtod-102.iap.bryant.webtv.net (8.8.8/mt.gso.26Feb98) id EAA08890; Mon, 15 Jun 1998 04:48:25 -0700 (PDT) Message-Id: <199806151148.EAA08890@mailtod-102.iap.bryant.webtv.net> From: SCIENCELINK@webtv.net (BARRY BITTINGER SR.) Date: Mon, 15 Jun 1998 07:48:25 -0400 To: chemistry@www.ccl.net Cc: chemistry@ccl.net, OReilly@foxnews.com, wiggins@indiana.edu, sciencelink@webtv.net Subject: Global warming, The real reason. Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Content-Transfer-Encoding: 7BIT MIME-Version: 1.0 (WebTV) We live in a world that is so complicated, it makes it hard at times to find solutions to simple problems. even though the answer lies right under our nose. I think that is what has happened in the case of global warming. I think the answer lies in the forth state of matter Plasma. plasma by definition is ionized gas, or the state that chemicials are in after they are burned to the point that they become nutral unstable molicules, ions, atoms, clusters of atoms, and free electrons. I know this deserves an explaination. Matter exists in fours levels, solid, liquid, gas, then the one we don't talk about, plasma. Plasma is the fourth state of matter, it differs from the other three states of matter in that it's ionized, nutral, unable to reunite with other molicules. When plasma is introduced into the air it stays there. Its ionization prevents plasma from reuniting with other molicules. The chemicals that are now in question, in my view, namely fossel fuels, don't fit into the answer very well because in order for them to be causing the massive gasious buildup that is accuring, you have to go outside of true science, and find make believe hypothisis that doesn,t jive in true science. In order for the chemicals in question to be going what they are accused of, They have to be in that fourth state of matter, plasma. I think there is another reason for the massive buildup of dangerious ionized gas in the air. That of thermal chemical rocket fuel. particularly solid rocket fuel. If you examine the contents o f solid rocket fuel you will see what I mean. atomized aluminum powder (fuel). 16% ammonium perchlorarte (oxidizer). 69.83% Iron oxide powder (catalyst). 17% (vasries). polybutadiene acrylic acid acrylonitrile (binder). 12% AKA carbonated polyester. Epoxy curing agent. 2% (2.2 million lbs each launch) the above is taken from NASA'S space shutle launch data. The next thing that you must know in order to understand the problem is thermite. Thermite is a chemical process using aluminum and iron oxide when the two are ignited they produce a violent chemical reaction that causes there mixture and components to become very hot, about 5000 degrees. Thermite by definition produces plasma. Thermite is present in solid rocket fuel. The reason I think we need to understand the contents of solid rocket fuel is because I think therein lies the answer for the dangerious weather patterns producing the tornadoes, storms and floods. Also a close look at the plasma I think is produced by burning chemical rocket fuel will unvail the reason for many unexplained health problems. Please understand that I feel that failure to get to the bottum of this serious problem has spelled disaster for so many of my fellow Americans. I'm sure that plasma must be added to the research before any relief will be realized. From Barry W. Bittinger Sr. SCIENCELINK@webtv.com From svedung@phc.chalmers.se Mon Jun 15 07:52:37 1998 Received: from idun.phc.chalmers.se (idun.phc.chalmers.se [129.16.97.44]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA09142 Mon, 15 Jun 1998 07:52:36 -0400 (EDT) Received: from fkrs2.phc.chalmers.se (fkrs2.phc.chalmers.se [129.16.97.48]) by idun.phc.chalmers.se (8.8.8/8.8.7) with ESMTP id NAA11878; Mon, 15 Jun 1998 13:52:35 +0200 Received: (from svedung@localhost) by fkrs2.phc.chalmers.se (8.8.8/8.8.8) id NAA16272; Mon, 15 Jun 1998 13:52:34 +0200 Date: Mon, 15 Jun 1998 13:52:33 +0200 (MDT) From: Harald Svedung To: mforster cc: chemistry@www.ccl.net, mforster@nibsc.ac.uk Subject: Re: CCL:ONIOM In-Reply-To: <199806150857.JAA05213@chalsig.nibsc.ac.uk> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all of you, We had prof. Morokuma on a seminar here in Goteborg some time ago. The main idea behind the ONIOM model is to divide the system into three parts (somewhat like the layers of an onion) The inner part where the chemistry (bond making and breaking) is going on is calculated using an expensive method. The outer boundaries of the inner part is given by the intermediate region calculated by some less expensive method. The outer boundaries of the intermediate region is given by the outer region or environment calculated by some rather approximate method. Different combinations of calculational methods are used for various systems. I also guess that there can be less or more than three layers. For some ONIOM related refs one can have a look at: http://euch4m.chem.emory.edu/~humbel/pub.html#imomo http://euch4m.chem.emory.edu/~sieber/ http://www.chem.emory.edu/~faculty/Morokuma/morokuma.html Here one can find refs. to the literature and some general information. :-) /Harald On Mon, 15 Jun 1998, mforster wrote: > > Dear Cyber Chemists > > Would somebody care to explain the basics of the Morokuma ONIOM > model in a little more detail, perhaps with some verified WWW > links ? > > > Dr Mark J Forster Ph.D. > Principal Scientist > Informatics Laboratory > National Institute for Biological Standards and Control > Blanche Lane, South Mimms, > Hertfordshire EN6 3QG, United Kingdom. > > Tel 01707 654753 > FAX 01707 646730 > E-mail mforster@nibsc.ac.uk > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: mforster@nibsc.ac.uk > -- Original Sender From: Address: mforster@nibsc.ac.uk > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > Harald Svedung (M.Sc.) phone: +46-31-7722816 Department of Chemistry fax: +46-31-167194 Physical Chemistry home phone: +46-31-240897 Goeteborg University home e-mail: harald.svedung@svedung.pp.se SE-412 96 Goeteborg, Sweden www.che.chalmers.se/~svedung/ From inge.muszynski@uni-tuebingen.de Mon Jun 15 08:55:10 1998 Received: from mx02.uni-tuebingen.de (root@mx02.uni-tuebingen.de [134.2.3.12]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id IAA09564 Mon, 15 Jun 1998 08:54:55 -0400 (EDT) Received: from herakles.pharm.chemie.uni-tuebingen.de (herakles.pharm.chemie.uni-tuebingen.de [134.2.68.27]) by mx02.uni-tuebingen.de (8.8.8/8.8.8) with SMTP id OAA21022 for ; Mon, 15 Jun 1998 14:54:32 +0200 Date: Mon, 15 Jun 1998 14:54:32 +0200 Message-Id: <199806151254.OAA21022@mx02.uni-tuebingen.de> X-Sender: cpcmu01@cpcmu01.mail.uni-tuebingen.de X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Inge Muszynski Subject: J in AM1 Dear CCL'lers, I am working with the AM1-Hamiltonian in Mopac 6.0 implemented in the Tripos software SYBYL. While minimizing Iodophenole I recognized that the atom J had a POSITIVE partial charge of 0,137. Is this correct or could this be due to the fact that the atom J is only incompletely parameterized within AM1? (From the page 3-6 in the MOPAC-manual I concluded that this would not be the case). Could you please help me how to prove the parameterization of J and tell me where to find the file where atoms are parameterized. Many thanks in advance. Inge Muszynski -- Inge Muszynski Auf der Morgenstelle 8 Universitaet Tuebingen 72076 Tuebingen Pharmazeutische Chemie Tel.: 07071 / 29-75278 Fax: 07071 / 29-2470 From jkl@ccl.net Mon Jun 15 09:05:35 1998 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA09745 Mon, 15 Jun 1998 09:05:34 -0400 (EDT) Received: from krakow.ccl.net (krakow.ccl.net [192.148.249.195]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with SMTP id JAA09087; Mon, 15 Jun 1998 09:05:31 -0400 (EDT) Date: Mon, 15 Jun 1998 09:03:47 -0400 (EDT) From: Jan Labanowski To: chemistry@www.ccl.net cc: Jan Labanowski Subject: I am sorry for the recent spam... Message-ID: Dear CCL Subscribers, Sorry for the latest spam on CCL. My filters were not checking for such vocabulary, but now they will. The good news is that we all know that the Space Shuttle is to blame for all our ills. Please do not discuss this topic further on the list. BTW... I will be out for a month and my student assistants will be maintaining the CCL. While I expect to be able to read my e-mail ocassionally, you will get much beter response time if you send all your requests and comments to chemistry-request@www.ccl.net. Thank you for your patience, Jan jkl@ccl.net Jan K. Labanowski | phone: 614-292-9279, FAX: 614-292-7168 Ohio Supercomputer Center | Internet: jkl@ccl.net 1224 Kinnear Rd, | http://www.ccl.net/chemistry.html Columbus, OH 43212-1163 | From risser@boisdarc.tamu-commerce.edu Mon Jun 15 10:56:20 1998 Received: from boisdarc.tamu-commerce.edu (boisdarc.TAMU-Commerce.edu [165.95.92.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id KAA10994 Mon, 15 Jun 1998 10:56:19 -0400 (EDT) Received: from localhost by boisdarc.tamu-commerce.edu (AIX 4.1/UCB 5.64/4.03) id AA78094; Mon, 15 Jun 1998 09:56:17 -0500 Date: Mon, 15 Jun 1998 09:56:17 -0500 (CDT) From: Steven M Risser To: chemistry@www.ccl.net Subject: MM3 params for Al Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Does anyone know of any MM3 parameters for Al? I did not find any in the CCL archives, and have also been to the MM3 home page. Thanks ______________________________________________________________________________ Dr. Steven M. Risser Department of Physics Texas A&M University-Commerce Commerce, TX 75429 USA FON : 1-903-886-5882 EML : risser@boisdarc.tamu-commerce.edu http://www.tamu-commerce.edu/coas/physics/risser/risser.html ______________________________________________________________________________ From h.rzepa@ic.ac.uk Mon Jun 15 13:23:09 1998 Received: from romeo.ic.ac.uk (romeo.ic.ac.uk [155.198.5.9]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id NAA12351 Mon, 15 Jun 1998 13:22:55 -0400 (EDT) Received: from oban.cc.ic.ac.uk [155.198.5.28] by romeo.ic.ac.uk with smtp (Exim 1.62 #1) id 0ylcxa-0004QR-00; Mon, 15 Jun 1998 18:22:22 +0100 Received: from sg1.cc.ic.ac.uk ([155.198.63.8] helo=cscmgb.cc.ic.ac.uk) by oban.cc.ic.ac.uk with smtp (Exim 1.90 #1) for CHEMISTRY@www.ccl.net id 0ylcxa-0004Sr-01; Mon, 15 Jun 1998 18:22:22 +0100 Received: from [155.198.224.86] by cscmgb.cc.ic.ac.uk (940816.SGI.8.6.9/4.0) id SAA10536; Mon, 15 Jun 1998 18:22:21 +0100 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Sender: rzepa@155.198.63.8 Message-Id: Date: Mon, 15 Jun 1998 18:29:57 +0100 To: chemweb@ic.ac.uk, CHEMISTRY@www.ccl.net From: "Rzepa, Henry" Subject: ChemInt'98: Last call for advance registration, 1 July! <<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>> ChemInt'98 - Chemistry and the Internet - will be held in Irvine, CA on September 12-15, 1998. For details, please look at the url: http://www.ijc.com/ci1/ <<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>> Technical Sponsors: ACS CINF Division ACS COMP Division The Chemical Structure Association (CSA) Special Libraries Association (SLA) Chemistry Division Current list of accepted speakers: Wendy Warr, Wendy Warr & Associates Barry Hardy, VEI Matt Hahn, MSI Mark J. Winter, University of Sheffield Henry Rzepa, Imperial College, London Joost Kircz, Elsevier Science, The Netherlands Peter Murray Rust, University of Nottingham Dave Weininger, Daylight Chemical Information Systems Nestor J. Zaluzec, Argonne National Labs This conference will look into the current and future technologies and developments for chemistry using the internet. This meeting will gather together the leaders and innovators in developing Internet resources for chemists, leading to discussions of what future innovations and direction will bring to chemists. Chemists who use the Internet on a regular basis, webmasters and web developers for chemistry sites, and web publishers will benefit greatly from this conference. In addition, working chemists who want to learn from leaders in this high growth and high visibility area what the current and future value of the Internet will also find the conference of great value. Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; mailto:rzepa@ic.ac.uk; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. URL: http://www.ch.ic.ac.uk/rzepa/ From schrecke@t12.lanl.gov Mon Jun 15 16:45:00 1998 Received: from mailhost.lanl.gov (mailhost.lanl.gov [128.165.3.12]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA14848 Mon, 15 Jun 1998 16:44:59 -0400 (EDT) Received: from [128.165.22.209] (machgs.lanl.gov [128.165.22.209]) by mailhost.lanl.gov (8.8.8/(cic-5, 10/28/97)) with SMTP id OAA26239 for ; Mon, 15 Jun 1998 14:44:56 -0600 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 15 Jun 1998 14:46:00 -0600 To: CHEMISTRY@www.ccl.net (CCL) From: schrecke@t12.lanl.gov (Georg Schreckenbach) Subject: two-electron integrals from G94 Hi everybody, is there a (hopefully easy) way to print out from GAUSSIAN a few two-electron integrals of the sort (ab|ij) or (ai|bj) where a and b are selected virtual MOs, and i and j are some occupied MOs? -- I use the usual definition for the integrals, namely: (pq|rs) = integral [psi_p(r1) * psi_q(r1)*(1/r12)*psi_r(r2)*psi_s(r2)*dr1*dr2 Thanx! Georg -- ============================================================== Dr. Georg Schreckenbach Tel: (USA)-505-667 7605 Theoretical Chemistry T-12 FAX: (USA)-505-665 3909 M.S. B268, Los Alamos National E-mail: schrecke@t12.lanl.gov Laboratory, Los Alamos, New Mexico, 87545, USA Internet: http://www.t12.lanl.gov/~schrecke/ ============================================================== From garth@eddie.chem.unsw.edu.au Mon Jun 15 19:53:01 1998 Received: from eddie.chem.unsw.edu.au (eddie.chem.unsw.EDU.AU [149.171.156.207]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id TAA15977 Mon, 15 Jun 1998 19:52:59 -0400 (EDT) Received: (from garth@localhost) by eddie.chem.unsw.edu.au (950413.SGI.8.6.12/950213.SGI.AUTOCF) id JAA03415 for chemistry@www.ccl.net; Tue, 16 Jun 1998 09:53:36 +1100 From: garth@eddie.chem.unsw.edu.au (Garth Jones) Message-Id: <199806152253.JAA03415@eddie.chem.unsw.edu.au> Subject: Compiling MOPAC93 on DECs To: chemistry@www.ccl.net Date: Tue, 16 Jun 1998 09:53:36 +1100 (EST) X-Mailer: ELM [version 2.4 PL24 ME5a] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear CCLers, I'm writing to ask if anyone has compiled MOPAC93 on DECs. I would appricate any information on any changes necessary to either the code or the compalation MAKE file. Thanks for your help. Garth Jones, School of Chemistry, University of New South Wales, Australia