From tony@schroeder.newcastle.edu.au Fri Aug 2 07:14:56 1996 Received: from seagoon.newcastle.edu.au for tony@schroeder.newcastle.edu.au by www.ccl.net (8.7.5/950822.1) id HAA06219; Fri, 2 Aug 1996 07:13:08 -0400 (EDT) Received: from schroeder.newcastle.edu.au (schroeder.newcastle.edu.au [134.148.36.6]) by seagoon.newcastle.edu.au (8.7.5/8.7.3) with SMTP id RAA13426 for ; Fri, 2 Aug 1996 17:28:25 +1000 (EST) Received: from linus.newcastle.edu.au by schroeder.newcastle.edu.au (AIX 4.1/UCB 5.64/4.03) id AA23838; Fri, 2 Aug 1996 17:23:06 +1100 Received: from localhost by linus.newcastle.edu.au (5.65v3.2/1.1.10.5/17Jul96-1217PM) id AA02235; Fri, 2 Aug 1996 17:16:49 +1000 Date: Fri, 2 Aug 1996 17:16:48 +1000 (EST) From: Tony Dyson X-Sender: tony@linus.newcastle.edu.au To: chemistry@www.ccl.net Subject: CCL: Re: random stops in G94 In-Reply-To: <9607111030.AA38252@quantix.u-strasbg.fr> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 11 Jul 1996 milet@quantix.u-strasbg.fr wrote: > > We have a strange and random problem : > we are running Gaussian 94 on a IBM 43P (Power PC) under AIX4.1.4 with > 128 Meg of memory and 284 Meg of pagingspace. Gaussian 94 was compiled > with IBM Fortran 3.2. > We run Gaussian with : nohup 'script-in-csh' > and it stops mysteriously with no error message (nor in the output file > nor in the errlog), no core dump...just stops (the scratch files > are not removed by Gaussian). > etc. I have the same problem on a Model 250 under AIX4.1.4. Same machine ran just fine under AIX3.2.5. As yet I can't offer any solutions, but just wanted to say you're not the only one. Tony Dyson ================================================================ Mr. Anthony J. Dyson tony@schroeder.newcastle.edu.au Dept. of Physics phone: +61 49 21 5565 University of Newcastle fax: +61 49 21 6907 Callaghan, Australia, 2308 ================================================================ From Gaussian1@aol.com Fri Aug 2 15:23:07 1996 Received: from emout17.mail.aol.com for Gaussian1@aol.com by www.ccl.net (8.7.5/950822.1) id OAA09839; Fri, 2 Aug 1996 14:59:03 -0400 (EDT) From: Received: by emout17.mail.aol.com (8.6.12/8.6.12) id PAA23728 for CHEMISTRY@www.ccl.net; Fri, 2 Aug 1996 15:00:26 -0400 Date: Fri, 2 Aug 1996 15:00:26 -0400 Message-ID: <960802150025_448027440@emout17.mail.aol.com> To: CHEMISTRY@www.ccl.net Subject: Gaussian Workshop in Mexico City ** Gaussian Workshop in Mexico City, October 22-25 ** Gaussian, Inc. will be holding a workshop in Mexico City October 22-26 of this year. This workshop is cosponsored by Silicon Graphics, Inc. It will be held at the Division de Ciencias Basicas y Ingenieria of the Univ. Autonoma Metropolitana Iztpalapa in Mexico City, Mexico. The workshop "Introduction to Gaussian: Theory and Practice," will cover the full range of methods available in the Gaussian package with emphasis on new methods and features which make Gaussian applicable to an ever widening spectrum of research applications. Instructors for the workshop will include Dr. Mike Frisch and Dr. Doug Fox (Gaussian, Inc.) Dr. H. Bernard Schlegel (Gaussian, Inc. and Wayne State University), Dr. Gustavo Scuseria (Rice University), Dr. Jerzy Cioslowski (Florida State University) & Dr. Eric Glendenning (Indiana State University). The workshop is structured to provide an introduction to electronic structure theory as well as a hands-on review for researchers already active in the field. The workshop is open to researchers at all levels of academic, government and industrial research. The topics to be covered include the following: * Introduction to Electronic Structure Theory * Model Chemistries: A Framework for Understanding Electronic Structure Theory Results * Geometry Optimization Techniques * Electron Correlation Methods * Density Functional Theory Methods * Excited State via CI-Singles * Thermochemistry via Model Chemistries * Predicting Molecular Properties * Solvent Effects on Molecular Electronic Structure * Gaussian Utilities * Estimating Resource Requirements There will be hands-on sessions each day between the morning and afternoon lectures. Additional hands-on sessions may be available at other times. Workshop participants will be provided with access to an SGI workstation to complete exercises, experiment and/or conduct short research topics. Each workshop participants will also receive the course materials, the Gaussian 94 User's Reference and a copy of Exploring Chemistry with Electronic Structure Methods. The cost of the workshop is $200 commercial and $110 academic. For further details and application procedures, contact the workshop coordinator at Gaussian, Inc. at the phone or fax number given below, or by sending e-mail to info@gaussian.com. Best Regards, David *------------------------*------------------------*-----------------------* | David J. Moses, Ph.D. | Carnegie Office Park | info@gaussian.com | | Vice President, C.O.O. | Building Six | 412-279-6700 (Voice) | | Gaussian, Inc. | Pittsburgh, PA 15106 | 412-279-2118 (FAX) | *------------------------*------------------------*-----------------------* From polowin@hyper.hyper.com Fri Aug 2 17:15:18 1996 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.7.5/950822.1) id QAA10609; Fri, 2 Aug 1996 16:29:48 -0400 (EDT) Received: from hyper.hyper.com (hyper.hyper.com [204.50.97.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id QAA03799; Fri, 2 Aug 1996 16:45:05 -0400 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:CHEMISTRY@www.ccl.net id AA17352; Fri, 2 Aug 96 16:44:59 -0400 Date: Fri, 2 Aug 96 16:44:59 -0400 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9608022044.AA17352@hyper.hyper.com> To: Massimo Trotta , CHEMISTRY@www.ccl.net Subject: Re: dipolar moments Cc: hyperchem@hyper.com > From: Massimo Trotta > Date: Thu, 1 Aug 1996 12:21:01 +0200 (MET DST) > > I'm studying the dipolar moments of some organic molecules in the > ground and first excited states using semi-empirical calculations > (on Hyperchem 4.0) and I have a couple of question regarding those calculations: > a) I decided to use ZINDO/1 as semiempirical method (available methods are > CNDO, INDO, MINDO3, MNDO, AM1, PM3, ZINDO/1 and ZINDO/s), but the choice was > not made on how appropriate is the method for evaluating dipolar moment. Am I > doing right? is there any reason for choosing this or that SE method for the > dipolar moment calculations? The advantage of ZINDO/1 is that it is parameterized for transition metals. For general work on organic compounds, you are probably better off using AM1 or PM3. For dipole calculations, AM1 is likely to give slightly better accuracy, on average. This may not be true for a particular set of molecules which are all rather similar but have some relatively minor structural differences. > b) In evaluating the dipole moment in the excited state I select the option > _Next Lowest_ in the SE option dialog box. Should I work with _Unrestricted > Hartree Fox_ to get more accurate number or _Restrictes HF_ gives the same > accuracy as well?. For closed-shell systems you should use RHF; for open-shell systems you should use UHF. Please note that "Lowest" and "Next Lowest" refer to the specified multiplicity -- for example, the lowest and second-lowest singlet state -- and not to all states. For a molecule whose ground state is a singlet, the first excited state is probably "Lowest" of multiplicity 3, not "Next Lowest" of multiplicity 1. > c) How can I display, in hyperchem or with some other software (freeware) > the dipolar moments as spacial vectors overlapped on the molecules? This cannot be done with current versions of HyperChem -- at least, not easily. I suppose that you could get the dipole vector from HyperChem by using the "dipole-moment-components" script command, or from a log file, and use those values to specify coordinates for the atoms in a diatomic molecule. One atom could be placed at coordinates in Angstroms given by the dipole components in Debyes, and the other atom at the coordinates multiplied by -1; the original molecule could be centred on the origin, and then the new diatomic molecule would show the dipole. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com WWW: http://www.hyper.com/ Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to hyperchem-request@hyper.com; please do not send such administrative messages to the group itself. From unipune.ernet.in!gadre@iucaa.ernet.in Fri Aug 2 18:15:16 1996 Received: from sangam.ncst.ernet.in for unipune.ernet.in!gadre@iucaa.ernet.in by www.ccl.net (8.7.5/950822.1) id RAA11564; Fri, 2 Aug 1996 17:58:22 -0400 (EDT) Received: from iucaa.UUCP (uucp@localhost) by sangam.ncst.ernet.in (8.6.12/8.6.6) with UUCP id QAA19054 for CHEMISTRY@www.ccl.net; Fri, 2 Aug 1996 16:11:59 +0530 Received: from unipune.ernet.in by iucaa (4.1/SMI-4.1) id AA13760; Fri, 2 Aug 96 14:33:59+050 Received: by unipune.ernet.in (5.0/SMI-SVR4.1.0) id AA11494; Fri, 2 Aug 1996 14:17:45 +0500 Date: Fri, 2 Aug 1996 14:17:45 +0500 From: gadre@unipune.ernet.in (Faculty) Message-Id: <9608021917.AA11494@unipune.ernet.in> To: CHEMISTRY@www.ccl.net Subject: vdW radii of atoms Cc: gadre@unipune.ernet.in Dear Sirs : Have you seen recent (1993 onwards) works on how to define van der Waals' radii or surfaces for atoms and molecules respectively based on molecular electron densities or other properties? These were defined by Pauling based on contact distances in crystals earlier. I'll be grateful if you can send me these recent references. Thanks a lot!.....................................Shridhar Gadre gadre@unipune.ernet.in OR gadre@parcom.ernet.in August 2, 1996.