From h8714031@hkuxa.hku.hk Thu Mar 24 09:38:50 1994 Received: from hkuxb.hku.hk for h8714031@hkuxa.hku.hk by www.ccl.net (8.6.4/930601.1506) id JAA01734; Thu, 24 Mar 1994 09:18:31 -0500 Received: by hkuxb.hku.hk (5.57/Ultrix3.0-C) id AA04052; Thu, 24 Mar 94 15:47:56 +0800 From: h8714031@hkuxa.hku.hk (Mok Kam Wah) Message-Id: <9403240747.AA04052@hkuxb.hku.hk> Subject: About Explorer To: chemistry@ccl.net (Computational Chemistry) Date: Thu, 24 Mar 94 15:47:55 WST X-Mailer: ELM [version 2.3 PL0] Dear Netters, We recently have the IBM Data Explorer, is there any package that can display M.O. from the output of GAMESS? I have heard about the Chem viewer that use with AVS, is there any similiar package for Data Explorer? Thanks for any information! K.W. -- K.W.Mok E-Mail: h8714031@hkuxa.hku.hk Tel:(852)-859-7915 Dept. of Chem., University of Hong Kong. FAX:(852)-857-1586 From DSMITH@uoft02.utoledo.edu Thu Mar 24 12:00:38 1994 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by www.ccl.net (8.6.4/930601.1506) id LAA00166; Thu, 24 Mar 1994 11:00:45 -0500 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.2-10 #5345) id <01HACJ8WKLA20004DO@UOFT02.UTOLEDO.EDU>; Thu, 24 Mar 1994 10:59:52 EST Date: Thu, 24 Mar 1994 10:59:52 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: Data Explorer and AVS Chemistry Viewer To: chemistry@ccl.net Message-id: <01HACJ8WKLA40004DO@UOFT02.UTOLEDO.EDU> X-Envelope-to: chemistry@ccl.net X-VMS-To: CHEMISTRY MIME-version: 1.0 Content-transfer-encoding: 7BIT K. W. Mok writes: > We recently have the IBM Data Explorer, is there any package that >can display M.O. from the output of GAMESS? I have heard about the Chem >viewer that use with AVS, is there any similiar package for Data >Explorer? The DASGroup, Inc. now markets, licenses, and supports the AVS Chemistry Viewer. We are looking into additional graphics environments for this product. Is there interest in seeing this product ported to Data Explorer? Please send all replies, comments, and suggestions directly to me at the email address below. Thank you. Douglas A. Smith, Ph.D. President The DASGroup, Inc. voice: 419-537-2116 or 419-472-9160 fax: 419-472-4757 email: dsmith@uoft02.utoledo.edu mailing address: 3807 Elmhurst Road Toledo, OH 43613-4209 From DSMITH@uoft02.utoledo.edu Thu Mar 24 12:04:37 1994 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by www.ccl.net (8.6.4/930601.1506) id LAA00368; Thu, 24 Mar 1994 11:11:19 -0500 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.2-10 #5345) id <01HACJJ0QWQ80004DO@UOFT02.UTOLEDO.EDU>; Thu, 24 Mar 1994 11:11:11 EST Date: Thu, 24 Mar 1994 11:11:11 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: pseudo Jahn-Teller To: chemistry@ccl.net Message-id: <01HACJJ0R6DE0004DO@UOFT02.UTOLEDO.EDU> X-Envelope-to: chemistry@ccl.net X-VMS-To: CHEMISTRY MIME-version: 1.0 Content-transfer-encoding: 7BIT Back in October of 1992, I started a thread on this same topic, the pseudo Jahn-Teller distortion, albeit of cations. You can get the complete set of postings/mail from that discussion via ftp by: >ftp ftp.utoledo.edu >loginid: anonymous >password: your user name >cd chemistry >get jahn-t.osc >quit In addition, we published our study of the azepine nitrenium cation (C6H6N+) which, in its triplet spin state, undergoes a pseudo J-T distortion. Our studies included the singlet and triplet spin states at the HF, MP2 and CAS levels of theory using the 3-21G basis set. The reference is: Smith, D. A. and Bitar, J., J. Org. Chem. 1993, 58, 6-8 or you can obtain reprints by directing your email request to me. Doug Douglas A. Smith Assistant Professor, Department of Chemistry Center for Drug Design and Development and Chairman-elect, ACS Division of Computers in Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu From cmao771@charon.chpc.utexas.edu Thu Mar 24 13:00:35 1994 Received: from chpc.utexas.edu for cmao771@charon.chpc.utexas.edu by www.ccl.net (8.6.4/930601.1506) id MAA01256; Thu, 24 Mar 1994 12:14:00 -0500 Received: from charon.chpc.utexas.edu by chpc.utexas.edu (5.0/SMI-SVR4) id AA08419; Thu, 24 Mar 1994 11:13:58 +0600 Received: by charon.chpc.utexas.edu (5.61/SMI-3.2) id AA35656; Thu, 24 Mar 94 11:13:57 -0600 From: cmao771@charon.chpc.utexas.edu (Bersuker) Message-Id: <9403241713.AA35656@charon.chpc.utexas.edu> Subject: Re: CCL:2nd Order JT References To: slee@ccl.net (Thomas Slee) Date: Thu, 24 Mar 94 11:13:57 CST Cc: chemistry@ccl.net (Computational Chemistry List) In-Reply-To: <9403240304.AA28131@hyper.hyper.com>; from "Thomas Slee" at Mar 23, 94 10:04 pm X-Mailer: ELM [version 2.3 PL11] content-length: 837 am sorry that considering the pseudo Jahn-Teller effect you didn't find any references la>ter than 1962: there are hundreds of publications on this topic with applications to various problems in Physics, Chemistry, and Biology. For references see: I.B.Bersuker, V.Z.Polinger, Vibronic interactions in Molecules and Crystals, Springer, New York, 1989; I.B.Bersuker, The Jahn-Teller Effect and Vibronic Interactions in Modern Chemistry, Plenum, New York, 1984, etc. -- * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * Isaac B. Bersuker | E-mail: Dept. of Chemistry | cmao771@charon.chpc.utexas.edu Univeristy of Texas at Austin | Vox: (512) 471-4671 Austin, TX 78712 | Fax: (512) 471-8696 * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * From Daniel.Vercauteren@fundp.ac.be Thu Mar 24 14:00:35 1994 Received: from hermes.fundp.ac.be for Daniel.Vercauteren@fundp.ac.be by www.ccl.net (8.6.4/930601.1506) id NAA01787; Thu, 24 Mar 1994 13:03:59 -0500 Received: from ravel.scf.fundp.ac.be by hermes.fundp.ac.be; id AA20561; Thu, 24 Mar 1994 19:05:05 +0100 Received: from mac-scf7 by ravel.scf.fundp.ac.be (AIX 3.2/UCB 5.64/4.03) id AA40144; Thu, 24 Mar 1994 19:04:07 +0100 Date: Thu, 24 Mar 1994 19:04:07 +0100 Message-Id: <9403241804.AA40144@ravel.scf.fundp.ac.be> X-Sender: vercau@ravel.scf.fundp.ac.be Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@ccl.net From: Daniel.Vercauteren@fundp.ac.be (Daniel Vercauteren) Subject: HPCN Europe '94 > please forward this HPCN Europe'94 Conference Programme EXTRACT > also to other colleagues who might be interested to > participate. Please note also, that with the participation > of hopefully many HPCN experts this new event will certainly > become THE important application oriented HPCN Forum for > Europe. > > Thank you for your cooperation. > Best regards > Wolfgang Gentzsch > > > > ----------------------------------------------------------------- > > * > * * > > * H P C N * > > * E U R O P E * > > * 1 9 9 4 * > > * * > * > > HPCN Europe '94 Conference Programme > > > HPCN Secretariat > Prof. Dr. Wolfgang Gentzsch > Chairman HPCN Europe 1994 > Erzgebirgstr. 2 > D-93073 Neutraubling > Tel: +49+9401 92000 > Fax: +49+9401 920092 > Email: hpcn@genias.de > > > HPCN Europe '94 > > Conference Programme EXTRACT, April 18 - 20, 1994 > > (for Computational Chemistry and Material Science) > > > Tuesday, April 19 > > 10.00 Session 3, Room Material Sciences I > Starnberg: > Invited: K. Kremer, KFA Supercomputing in Polymere > Juelich: Research > R. Keunings, R. Parallel Finite Element > Aggarwal, P. Henriksen, Algorithms Applied to Polymer > D. Vanderstraeten, O. Flow > Zone > O.H. Nielsen Performance of a Molecular- > Dynamics Algorithm on Connection > Machines CM-200 and CM-5 > U.K. Roessler, H. Parallel Molecular Dynamics > Teichler Simulations of Liquid and > Amorphous Metals > D. Hohl Computational Materials Science > from First Priciples > > 13.30 Session 3, Room Material Sciences II > Starnberg: > J.G.E.M. Fraaije Implementation of Dynamic > Density Functional Theory for > Self-Organizing Complex Fluids > on a Parallel Computer > M. Gerndt Automatic Parallelization of a > Crystal Growth Simulation > Program for Distributed-Memory > Systems > M.J.P. Nijmeijer A Parallel Molecular Dynamics > Simulation of Crystal Growth at > a Cluster of Workstations > J.M. Voogd, P.M.A. Simulated Annealing for N-body > Sloot, R.V. Dantzig Systems > > Wednesday, April 20 > > 10.00 Session 1, Room Computational Chemistry > Muenchen: > Invited: E. Clementi, Present Trends in Computational > Strasbourg: Chemistry Requiring HPC > Invited: R. Eades, Cray Harnessing Supercomputers to > Research: Solve Chemical Engineering > Problems > B. Bywater, W. Joosen, Object Oriented Simulation > S. Bijnens, P. Software for Drug Design > Verbaeten, T. Larsen, > J. Perram > O. Trelles-Salazar, E. Mapping Strategies of Sequential > Zapata, J. M. Carazo Sequence Comparison Algorithms > on LAN-Based Message Passing > Architectures > > 13.30 Session 1, Room Quantum Chemistry > Muenchen: > Invited: J. M. Andre, Modern Quantum Mechanical > Namur: Techniques and Computations on > the Electronic Structure of > Polymers > H.Lischka, H. Dachsel, Parallel Computing in Quantum > R.Shepard, R. J. Chemistry - Message Passing and > Harrison Beyond for a General Ab Initio > Program System > P. Bleckmann, F.H. Solving Dynamic and Quantum > Walter Chemical Problems with the Help > of Concurrent Processors > G. H.F. Diercksen, G. Intelligent Software: The > G. Hall OpenMol Program > > 16.00 Session 1, Room Molecular Modeling/Molecular > Muenchen: Dynamics > Invited: H.J.C. GROMACS, a Message Passing > Berendsen, Groningen: Parallel Computer for Molecular > Dynamics > E. O'Toole, M. Parallel Molecular Dynamics > Surridge, C. Upstill Simulation of Commercial > Surfactants > W. Scott, F. Mueller- fficient Parallel Molecular > Plathe, W.F. van Dynamics Using Particle- > Gunsteren Processor Assignment > J. Schulte, G. Seifert, Computer Simulations of > Molecular Collision Processes > H. Braun, M. Assfalg, Parallel Processing for > K. Weymann, T. Harvey Generating Large Molecular > Databases > > > >!!! CONFERENCE REGISTRATION FORM AND OTHER DETAILS ARE AVAILABLE !!! >!!! FROM THE CONFERENCE SECRETARIAT !!! > > >-- >- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - >Wolfgang Gentzsch GENIAS Software GmbH >Erzgebirgstr. 2; D-93073 Neutraubling; Germany >Phone: +49 9401 9200-0 | FAX: +920092 | e-mail gent@genias.de >- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - > > ========================================================================= | Prof. Daniel P. Vercauteren | tel +32 (81) 72 45 34 | | Departement de Chimie | fax +32 (81) 72 45 30 | | F.U.N.D.P. | e-mail Daniel.Vercauteren@fundp.ac.be | | Rue de Bruxelles, 61 | | | B-5000 Namur Belgium | | ========================================================================= From JKONG@ac.dal.ca Thu Mar 24 16:02:10 1994 Received: from SYSWRK.UCIS.DAL.CA for JKONG@ac.dal.ca by www.ccl.net (8.6.4/930601.1506) id PAA03529; Thu, 24 Mar 1994 15:37:22 -0500 Received: from AC.Dal.Ca by SYSWRK.UCIS.DAL.CA (PMDF V4.2-14 #2545) id <01HACV3F6X28003RU6@SYSWRK.UCIS.DAL.CA>; Thu, 24 Mar 1994 16:36:56 -0400 Received: from AC.DAL.CA by AC.DAL.CA (PMDF V4.2-14 #2545) id <01HACUXWU1DS006F5P@AC.DAL.CA>; Thu, 24 Mar 1994 16:36:16 -0400 Date: Thu, 24 Mar 1994 16:36:16 -0400 From: JING KONG Subject: Ask about hard-sphere To: chemistry@ccl.net Message-id: <01HACUXX22QA006F5P@AC.DAL.CA> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear netters, Can anyone point me to some reviews of structure/conformation studies using hard-sphere representation? They do not have to be recent. Thanks! Jing From wolpert@neon.chem.utk.edu Thu Mar 24 17:00:40 1994 Received: from neon.chem.utk.edu for wolpert@neon.chem.utk.edu by www.ccl.net (8.6.4/930601.1506) id QAA04153; Thu, 24 Mar 1994 16:37:51 -0500 Received: by neon.chem.utk.edu (4.0/1.34) id AA10439; Thu, 24 Mar 94 16:38:04 EST Date: Thu, 24 Mar 94 16:38:04 EST From: wolpert@neon.chem.utk.edu (Edward Wolpert) Message-Id: <9403242138.AA10439@neon.chem.utk.edu> To: CHEMISTRY@ccl.net Subject: Problems compiling Mopac 6 on an esv UNIX box. Netters- I've been trying to compile Mopac 6 on an esv (mips) unix box, with esv RISC/os, which is a mix of sysv and bsd unix. The program compiled without a problem, but the tests failed badly. The heat of formation energy was off by a magnitude of 10^5. The validation.mem file said that this was a problem seen on some unix boxes, gave the impression that there was a way to fix it, but never mentioned how to fix it. Specifically, it said: "Errors already encountered in porting MOPAC 1. Heats of formation grossly in error -- conversion fault." Does anyone know where I can look to find the source of this error? Virtually, Edward Wolpert --------------------------- wolpert@utk.edu | System Administrator wolpert@osti.slip.utk.edu | Systems Programmer pa153568@utkvm1.utk.edu | Graduate Chemistry Student --------------------------- From shaoweng@helix.nih.gov Thu Mar 24 21:00:50 1994 Received: from helix.nih.gov for shaoweng@helix.nih.gov by www.ccl.net (8.6.4/930601.1506) id UAA05688; Thu, 24 Mar 1994 20:14:27 -0500 Received: from localhost by helix.nih.gov (8.6.4/1.35(helix-1.0)) id UAA18179; Thu, 24 Mar 1994 20:14:29 -0500 Date: Thu, 24 Mar 1994 20:14:29 -0500 From: shaoweng@helix.nih.gov (Shaomeng Wang) Message-Id: <199403250114.UAA18179@helix.nih.gov> To: DSMITH@uoft02.utoledo.edu, chemistry@ccl.net Subject: Re: CCL:energy partitioning question Cc: shaoweng@helix.nih.gov Let me start with the latest one, 1. H. Umeyama and K. Morokuma, JACS, 99, 1977, 1316-1332. 2. H. Umeyama, K. Morokuma, and S. Yamabe, JACS, 99, 1977, 330-343. 3. H. Umeyama and K. Morokuma, JACS, 98, 1976, 4400-4404. 4. K. Morokuma, J. Chem. Phys. 55, 1971, 1236-1332. 5. S. Yamabe and K. Morokuma, JACS, 97, 1975, 4458. 6. W.A. Lathan and K. Morokuma, JACS, 97, 1975, 3615. 7. W.A. Lathan, G.R. Pack, and K. Morokuma, JACS, 97, 1975,6624. 8. H. Umeyama and K. Morokuma, JACS, 98, 1976, 7028. These may be not the complete list, but the most important ones. Hope this will help. Shaomeng Wang, Ph.D. Computational Chemist Laboratory of Medicinal Chemistry National Cancer Institute National Institutes of Health Bethesda, MD 20892 (301)402-3111 (phone) (301)496-5839(Fax)