From owner-chemistry@ccl.net Thu Jun 20 04:55:17 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id EAA14288; Thu, 20 Jun 1996 04:21:23 -0400 (EDT) Received: from meshsv02.tk.mesh.ad.jp for yoshicad@mxa.meshnet.or.jp by bedrock.ccl.net (8.7.5/950822.1) id EAA25602; Thu, 20 Jun 1996 04:21:20 -0400 (EDT) From: Received: from yoshitomi.mxa.meshnet.or.jp (fuku2DU05.fo.mesh.ad.jp [133.205.161.38]) by meshsv02.tk.mesh.ad.jp (8.6.12+2.4W/3.3W8-) with SMTP id RAA12583 for ; Thu, 20 Jun 1996 17:21:09 +0900 Message-ID: <31C90A1D.4204@mxa.meshnet.or.jp> Date: Thu, 20 Jun 1996 17:21:49 +0900 X-Mailer: Mozilla 2.01I [ja] (Win95; I) MIME-Version: 1.0 To: chemistry@ccl.net Subject: about G94 Content-Type: text/plain; charset=iso-2022-jp Content-Transfer-Encoding: 7bit Dear Netters, I am very interested in the electrostatic interaction between benzene and azoles. I would like to perform Morokuma's energy decomposition method(1) by Gaussian 94'. But I do not know what keywords I shold use. Thanks for all the help on G94', Koji Kanzaki 1)Morokuma, et al, Acc. Chem. Res., 10, 294(1977). KANZAKI KOJI( Yoshitomi Pharmaceutical Industries, LTD ) 955 Koiwai, Yoshitomi-cho, Chikujo-gun, Fukuoka, JAPAN 871 e-mail: yoshicad@mxa.meshnet.or.jp Fax: +81-979-24-3127 Phone: +81-979-23-8974(direct) From owner-chemistry@ccl.net Thu Jun 20 06:55:17 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id GAA14746; Thu, 20 Jun 1996 06:53:00 -0400 (EDT) Received: from beba.cesnet.cz for strajbl@silicon.karlov.mff.cuni.cz by bedrock.ccl.net (8.7.5/950822.1) id GAA26081; Thu, 20 Jun 1996 06:52:53 -0400 (EDT) Received: from ns.karlov.mff.cuni.cz (ns.karlov.mff.cuni.cz [193.84.60.3]) by beba.cesnet.cz with SMTP id MAA09028 (8.6.12/IDA-1.6 for ); Thu, 20 Jun 1996 12:52:43 +0200 Received: from silicon.karlov.mff.cuni.cz by ns.karlov.mff.cuni.cz id aa02472; 20 Jun 96 12:48 MESZ Received: by silicon.karlov.mff.cuni.cz (940816.SGI.8.6.9/930416.SGI) for CHEMISTRY@ccl.net id JAA10220; Thu, 20 Jun 1996 09:27:52 -0700 Date: Thu, 20 Jun 1996 09:27:52 -0700 From: Marek Strajbl Message-Id: <199606201627.JAA10220@silicon.karlov.mff.cuni.cz> To: CHEMISTRY@ccl.net Subject: g94 on SP2 Dear netters, I would like to run gaussian 94 parallely on IBM SP2 system. I tried it by means of POE but the output file was compilation of identical output files. So I only succeeded to run several gaussian jobs independently on several processors writing their results in the same file without making use of parallelization. Can somebody give me a hint how to make gaussian run in parallel environment on SP2 machine. Best regards, Marek Strajbl Institute of Physics, CZ email: From owner-chemistry@ccl.net Thu Jun 20 07:55:19 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id HAA14857; Thu, 20 Jun 1996 07:28:13 -0400 (EDT) Received: from spinsun1.physik.unizh.ch for huesser@physik.unizh.ch by bedrock.ccl.net (8.7.5/950822.1) id HAA26292; Thu, 20 Jun 1996 07:28:10 -0400 (EDT) Received: by spinsun1.physik.unizh.ch (8.7.3cf2.18) id LAA20537; Thu, 20 Jun 1996 11:28:09 GMT From: Peter Huesser Message-Id: <199606201128.LAA20537@spinsun1.physik.unizh.ch> Subject: Gaussian field gradient problem To: chemistry@ccl.net Date: Thu, 20 Jun 1996 13:28:08 +0200 (MET DST) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear Netters: I try to calculate field gradients with gaussian 94 and I am interested in a more detailed output which gives the contribution of every orbital to the field gradient. By default only the total gradient for each center is printed. Thanks in advance for any help pedro Email: huesser@spinsun.physik.unizh.ch From Jeffrey.Nauss@UC.Edu Thu Jun 20 14:55:27 1996 Received: from jazz.san.uc.edu for Jeffrey.Nauss@UC.Edu by www.ccl.net (8.7.5/950822.1) id NAA16613; Thu, 20 Jun 1996 13:57:14 -0400 (EDT) Received: from beryllium.crs.uc.edu by UCBEH.SAN.UC.EDU (PMDF V5.0-7 #15949) id <01I64U6Q6UMKDCPNJJ@UCBEH.SAN.UC.EDU> for chemistry@www.ccl.net; Thu, 20 Jun 1996 13:56:40 -0500 (EST) Received: by beryllium.crs.uc.edu (951211.SGI.8.6.12.PATCH1042/940406.SGI.AUTO) for chemistry@www.ccl.net id NAA08233; Thu, 20 Jun 1996 13:56:52 -0400 Date: Thu, 20 Jun 1996 13:56:48 -0400 From: Jeffrey.Nauss@UC.Edu (Jeffrey L. Nauss) Subject: Renner effect - summary In-reply-to: Jeffrey.Nauss@UC.EDU (Jeffrey L. Nauss) "CCL:Renner effect?" (Jun 18, 10:39am) To: chemistry@www.ccl.net Reply-to: Jeffrey.Nauss@UC.EDU Message-id: <9606201356.ZM8231@beryllium.crs.uc.edu> Organization: Dept. Chemistry, University of Cincinnati MIME-version: 1.0 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT References: <9606181039.ZM14156@beryllium.crs.uc.edu> A few days ago, I posed the following question to the CCL: > One of the professors here came across in a QM text a sentence mentioning the > "Renner effect". It appears to be related to the Born-Oppenheimer > approximation. However, no one in our Department is familiar with the term or > have found a reference for it. > > If anyone has a reference for this "Renner effect" please forward the > information to me. Thanks... There were many responses and I appreciate the time people took to respond. Basically, the Renner effect (or also called the Renner-Teller effect) is a special case of the Jahn-Teller effect for linear molecules. Both are "vibronic interactions", the coupling of electronic states via nuclear motions, hence, the connection to the Born-Oppenheimer approximation. Here are some references pointed out to us. R. Renner, Z. Phys. 92, 172 (1934). Isaac Bersuker, "Electronic Structure and Properties of Transition Metal Compounds. Introduction to the Theory" , Wiley, New York, 1996 (~700 pages, $95). G.Herzberg, Electronic Spectra of Polyatomic Molecules (van Nostrand Reinhold, 1966) G.Herzberg, Spectra and Structure of Free Radicals (Cornell Univ Press, 1971) Per Jensen, M. Brumm, W. P. Kraemer, and P. R. Bunker: A Treatment of the Renner Effect Using the MORBID Hamiltonian, J. Mol. Spectrosc., in press. Porwol et al. Phys. Rev. B. 41:10510 1990 W.H.Green, N.C. Handy, P.J. Knowles and S. Carter, J. Chem. Phys 94,118-132 (1991) W. P. Kraemer, P. Jensen and P.R. Bunker, Can. J. Phys. 72, 871-878 (1994) P. Jensen, M. Brumm, W. P. Kraemer and P. R. Bunker J. Mol. Spec. 171, 31-57 (1995) T. Barrow, R.N. Dixon, G. Duxbury, Mol. Phys, 27, 1217-1234 (1974) Thanks again... -- Jeff Nauss *********************************************************************** * UU UU Jeffrey L. Nauss, PhD * * UU UU Director, Molecular Modeling Services * * UU UU Department of Chemistry * * UU UU CCCCCCC University of Cincinnati * * UU UU CCCCCCCC Cincinnati, OH 45221-0172 * * UUUU CC * * CC Telephone: 513-556-0148 Fax: 513-556-9239 * * CC * * CCCCCCCC e-mail: Jeffrey.Nauss@UC.Edu * * CCCCCCC URL http://www.che.uc.edu/~nauss * *********************************************************************** From netsci@awod.com Thu Jun 20 15:55:23 1996 Received: from sumter.awod.com for netsci@awod.com by www.ccl.net (8.7.5/950822.1) id PAA16886; Thu, 20 Jun 1996 15:04:11 -0400 (EDT) Received: from [198.81.225.165] (chs0056.awod.com [198.81.225.165]) by sumter.awod.com (8.6.12/8.6.9) with SMTP id PAA27575; Thu, 20 Jun 1996 15:03:33 -0400 X-Sender: arichon@awod.com Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 20 Jun 1996 15:09:59 +0100 To: chemistry@www.ccl.net From: netsci@awod.com (Network Science) Subject: June/July Issue of NetSci Cc: netsci@awod.com The initial portion of the combined June/July issue of NetSci (Assessing Molecular Diversity) is on-line at: http://www.awod.com/netsci/ The issue currently contains articles by Robert Pearlman (University of Texas at Austin), Yvonne Martin (Abbott Laboratories) and Arno Spatola (University of Louisville). During the next several weeks, papers from Michael Pavia (Sphinx/Eli Lilly), Michael Sofia (Transcell), Stan Young (Glaxo-Wellcome), Al Kolb (Packard Instruments), John Devlin (ARRT International), and others will be added. Please check the issue periodically for these additions. The "What's New" section contains a questionnaire on future courses to be offered by Network Science, as well as preliminary details on the 1997 Charleston Conference. From jeff@elmer.bnpi.com Thu Jun 20 19:55:24 1996 Received: from beavis.bnpi.com for jeff@elmer.bnpi.com by www.ccl.net (8.7.5/950822.1) id TAA18133; Thu, 20 Jun 1996 19:08:53 -0400 (EDT) From: Received: from elmer.bnpi.com by beavis.bnpi.com (AIX 3.2/UCB 5.64/4.03) id AA15515; Thu, 20 Jun 1996 18:08:24 -0500 Received: by elmer.bnpi.com (AIX 3.2/UCB 5.64/4.03) id AA17696; Thu, 20 Jun 1996 17:57:07 -0500 Date: Thu, 20 Jun 1996 17:57:07 -0500 Message-Id: <9606202257.AA17696@elmer.bnpi.com> To: chemistry@www.ccl.net Subject: Want software for Plackett Burman design We are looking for software, for either a PC or a Unix workstation, which is capable of doing a Plackett Burman design. By searching the network we have found 3 possibilities. These are called DOE-PC IV, Design-Ease, and EXPERtIMENTAL DESIGN. If you have used any of these packages could you let us know what you think of them. If you have used any other programs which you have liked and which can do Plackett Burman designs we would also like to know about them. Jeff Saxe jeff@bnpi.com