From owner-chemistry@ccl.net Tue Nov 14 05:49:08 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id FAA21951; Tue, 14 Nov 1995 05:43:06 -0500 Received: from earn.cvut.cz for strajbl@silicon.karlov.mff.cuni.cz by bedrock.ccl.net (8.7.1/950822.1) id FAA28057; Tue, 14 Nov 1995 05:41:18 -0500 (EST) Received: from ns.karlov.mff.cuni.cz by earn.cvut.cz (IBM VM SMTP V2R1) with TCP; Tue, 14 Nov 95 11:16:49 MET Received: from silicon.karlov.mff.cuni.cz by ns.karlov.mff.cuni.cz id aa02217; 14 Nov 95 11:15 MEZ Received: by silicon.karlov.mff.cuni.cz (931110.SGI/930416.SGI) for @NS.KARLOV.MFF.CUNI.CZ:CHEMISTRY@ccl.net id AA27817; Tue, 14 Nov 95 11:53:10 -0800 Date: Tue, 14 Nov 95 11:53:10 -0800 From: Marek Strajbl Message-Id: <9511141953.AA27817@silicon.karlov.mff.cuni.cz> To: CHEMISTRY@ccl.net Subject: Summary: force f. and sugar puckering Dears, here's summary of responses to following posting: >Subject: force field and sugar puckering > >Dear netters, > >can someone give hints, what force field or semiempirical method are >best for predicting sugar puckering of ribose (deoxyribose) in >nucleosides. > > Thanks, ----------------------------------------------------------------- From csonka@web Fri Nov 10 18:12:56 1995 Subject: Re: CCL:force field and sugar puckering Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Status: RO Marek MM3(92) will do. See the Dowd, French paper in Carbohydr. Res. 264 (1994) 1. I think MM2 will be ok too. Gabor -- Gabor I. Csonka Budapest University of Technology FAX: (361) 463.36.42 Inorganic Chemistry Dept. Ch. Bldg csonka@web.inc.bme.hu H-1111, Bp. Szent Gellert ter 4 http://www.fsz.bme.hu/bme/chemical/csonka.html ------------------------------------------------------------------- From box@scisun.sci.ccny.cuny.edu Fri Nov 10 19:34:03 1995 CHEMISTRY@ccl.net, strajbl Subject: Re: CCL:force field and sugar puckering Status: RO Hi You can try STR3DI.EXE which has a new force field specifically designed to incorporate lone pairs into molecular mechanics. Look at the web page for Exorga Inc., who are the distributors of the program. http://pages.prodigy.com/NJ/exorga/exorga.html VB ------------------------------------------------------------------------ From scott@sciencemedia.com Fri Nov 10 20:28:52 1995 scott@sciencemedia.com (Scott Struthers) Subject: Re: CCL:force field and sugar puckering Status: RO Contact Carl Ewig (carl@biosym.com) or Arnie Hagler(arnie@biosym.com). They recently finished a whole bunch of work on exactly this subject, both quantum and force field based. ================================================================ R. Scott Struthers, Ph.D. (e-mail: scott@ScienceMedia.com) Co-Founder Director, Business Development ScienceMedia Inc. Phone: (619) 943-0545 1827 Autumn Place Fax: (619) 943-9714 Encinitas, CA 92024 ================================================================ ----------------------------------------------------------------------- From chpajt@bath.ac.uk Fri Nov 10 22:19:31 1995 I would suggest Charmm - I would avoid AM1 or PM3. I would be very interested in any other replies - please sould you summery to the list. All the best Alex (see my web page about comformational errors in AM1) +--------------------------------------------------+ |Alternate E-mail A.J.Turner@Bath.ac.uk | |www home @ http://www.bath.ac.uk/~chpajt/home.html| +--------------------------------------------------+ --------------------------------------------------------------------------- From al@bob.usuf2.usuhs.mil Fri Nov 10 23:20:23 1995 Alfred French uses MM3 almost exclusively for his carbohydrate work. He is perhaps the expert in the field; he has edited an ACS symposium volume. Alfred Lowrey --------------------------------------------------------------------------- From owner-chemistry@ccl.net Tue Nov 14 09:34:10 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id JAA25448; Tue, 14 Nov 1995 09:31:10 -0500 Received: from gusun.acc.georgetown.edu for choic@gusun.acc.georgetown.edu by bedrock.ccl.net (8.7.1/950822.1) id JAA29393; Tue, 14 Nov 1995 09:31:08 -0500 (EST) Received: by gusun.acc.georgetown.edu; (5.x/1.1.8.2/6Jan9518:19pm) id AA07955; Tue, 14 Nov 1995 09:25:55 -0500 Date: Tue, 14 Nov 1995 09:25:54 -0500 (EST) From: Cheol Choi To: CHEMISTRY@ccl.net Subject: Force Constant in G94? Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters: Recently, we got the Gaussian 94. In G92 geometry optimization, it actually calculates the Hessian matrix and force. Since G94 uses the redundant coordinate, there might be a big change in geometry optimization. But what I still need is the Hessian matrix in Cartesian Coordinate. Since frequency calculation is expensive, I don't like to try it. So I used the opt=z-matrix option to get hessian matrix in cartesian coordinate. That option gave me the hessian matrix with sto-3g basis set but not with larger basis sets. I don't know why larger than sto-3g basis set didn't give me the hessian metrix. (In fact, the hessian only can be extracted from checkpoint file.) Please, let me know how to get hessian metrix with larger basis sets. Thanks a lot. Cheolho Choi Georgetown Univ. From goeller@organik.uni-erlangen.de Tue Nov 14 09:49:10 1995 Received: from faui45.informatik.uni-erlangen.de for goeller@organik.uni-erlangen.de by www.ccl.net (8.6.10/950822.1) id JAA26243; Tue, 14 Nov 1995 09:47:09 -0500 Received: from derioc1.organik.uni-erlangen.de (derioc1.organik.uni-erlangen.de [131.188.128.1]) by uni-erlangen.de with ESMTP id PAA01351 (8.6.12/7.4f-FAU); for ; Tue, 14 Nov 1995 15:45:35 +0100 Received: (from goeller@localhost) by organik.uni-erlangen.de id PAA09529 (8.6.12/7.4f-FAU); for chemistry@www.ccl.net; Tue, 14 Nov 1995 15:45:18 +0100 From: Andreas Goeller Message-Id: <199511141445.PAA09529@derioc1.organik.uni-erlangen.de> Subject: Thiirenes To: chemistry@www.ccl.net Date: Tue, 14 Nov 1995 15:45:13 +0100 (MET) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit Content-Length: 1092 Dear CCLers, I would appreciate to get some references on Thiirenes (=Ethylenesulfit) , Thiiranes (=Acetylenesulfite), Bisoxothiirenes and Bisoxothiiranes for an ab initio study. Experimental as calculational results. Also derivatives are very welcome. O O O O \\ // \\ // S S S S / \ / \ / \ / \ C___C C===C C___C C===C Thanks in advance Bye, AHG... --------------------------------------------------------------- Andreas Goeller Computer Chemie Centrum der Dipl.-Chem. Universitaet Erlangen/Nuernberg Naegelsbachstr. 25 phone: +49(0)9131-856583 D-91052 Erlangen fax: +49(0)9131-856565 Germany email: goeller@organik.uni-erlangen.de http://www.organik.uni-erlangen.de --------------------------------------------------------------- From qojskd@uscmail.usc.es Fri Nov 10 13:03:00 1995 Received: from uscmail.usc.es for qojskd@uscmail.usc.es by www.ccl.net (8.6.10/950822.1) id MAA19472; Fri, 10 Nov 1995 12:33:42 -0500 Received: from [193.144.74.64] (qojskd.usc.es) by uscmail.usc.es (5.67b/1.34) id AA25597; Fri, 10 Nov 1995 18:32:51 +0100 Date: Fri, 10 Nov 1995 18:32:51 +0100 Message-Id: <199511101732.AA25597@uscmail.usc.es> From: "Javier Sardina" To: chemistry@www.ccl.net Subject: Freeware NMR proccesing Dear netters: It is a pleasure to announce that version 3.0.4 of the NMR processing program SwaN-MR is available, as three compressed-self-expanding files, (via anonymous ftp) from : sfdzuma.usc.es (193.144.75.69) directory: /pub/NMR/SwaN-MR.304 SwaN-MR is a FREEWARE program for the Macintosh and PowerMac. It processes and analyzes NMR spectra (1D to 4D, from Varian Gemini, Bruker nad TecMag spectrometers). It is also very useful in annotating, printing and presenting spectra. The program has been written by: Dr. Giuseppe Balacco MENARINI s.r.l. Via Sette Santi, 3 I-50131 Firenze ITALY In order to use SwaN-MR you need to write a SIGNED LETTER (no fax or e-mail messages) to Dr. Balacco requesting a LICENSE. With the license you will receive a password to decompress the program file. If you want to check out the program before asking for the license you can try Snail-MR (included in the demo file). It does everything that SwaN-MR does but much more slowly. The program's capabilities include: Weighting (9 different window functions) FFT (real, complex, hypercompex, etcI) Phase Correction (1 manual and 2 automatic options) Magnitude representation Baseline Correction (6 options, including 5th degree polynomials and trigonometric series) BasePlane correction Integration (manual and automatic) Least Squares Fitting (to Lorentzian or Gaussian functions) Quanto-mechanical simulations Fast Linear Prediction Digital Solvent Suppression T1 calculation (inversion recovery) Spectral Editing (algebraic addition and much more) Symmetrization What's in the files? Swan.sea contains the main application. It is protected with a password. Extra.sea contains: - instructions for the program; - the library "ObjectSupportLib"; - instructions and utilities for transferring Gemini files; - other small applications. This file is not protected (it is freely accessible). Demo.sea contains: - a few demo spectra. - Snail-MR. This file is not protected (it is freely accessible). Happy NMR processing. F. Javier Sardina phone: (34)-81-591085 Departamento de Quimica Organica (34)-81-563100-Ext 4249 Universidad de Santiago de Compostela fax: (34)-81-595012 15706 Santiago de Compostela. SPAIN e-mail: qojskd@usc.es From cletner@remcure.bmb.wright.edu Tue Nov 14 10:04:10 1995 Received: from remcure.bmb.wright.edu for cletner@remcure.bmb.wright.edu by www.ccl.net (8.6.10/950822.1) id KAA26749; Tue, 14 Nov 1995 10:03:19 -0500 Received: by remcure.bmb.wright.edu (931110.SGI/921111.SGI.AUTO) for CHEMISTRY@www.ccl.net id AA29642; Tue, 14 Nov 95 12:58:25 -0500 Date: Tue, 14 Nov 1995 12:50:17 -0500 (EST) From: Charles Letner Subject: Center of coordinates To: Computational Chemistry List Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello all, This is probably a basic question for anyone who is a crystallographer. I'm not and keep wondering about this. The coordinates of crystal structure give positive and negative values in the x, y, and z dimensions (i'm mainly speaking of pdb format files). This inidates that the origin of the crystal is located someplace! What I want to know is, is there a standard/specification of where the origin is located? Thanks for your response, Chuck Charles Letner Wright State University Department of Biochemistry Dayton, OH 45435 e-mail: cletner@remcure.bmb.wright.edu From moshe_o@VNET.IBM.COM Tue Nov 14 10:19:11 1995 Received: from VNET.IBM.COM for moshe_o@VNET.IBM.COM by www.ccl.net (8.6.10/950822.1) id KAA26768; Tue, 14 Nov 1995 10:03:40 -0500 Message-Id: <199511141503.KAA26768@www.ccl.net> Received: from HAIFASC3 by VNET.IBM.COM (IBM VM SMTP V2R3) with BSMTP id 8374; Tue, 14 Nov 95 09:01:36 EST Date: Tue, 14 Nov 95 15:52:09 IST From: "Moshe Olshansky" To: chemistry@www.ccl.net Subject: Combining different basis sets Dear CCL'ers! We are working on computational aspects of the Hartree-Fock procedure. For this purpose we would like to have some f-type basis functions but not too many of them, while all the basis sets we have either do not have f functions at all or have too many of them (our trial molecule contains H C N and O atoms). Since we are not chemists I would like to ask the following (possibly very trivial) question: does it make any sense to combine two different basis sets (for example, take a smaller basis set for H and C and a larger one - containing d and f functions - for N and O)? Thank you very much and please forgive my ignorance Moshe Olshansky IBM Israel Science and Technology From toukie@zui.unizh.ch Tue Nov 14 10:34:11 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/950822.1) id KAA26727; Tue, 14 Nov 1995 10:02:13 -0500 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA13422; Tue, 14 Nov 95 16:01:20 +0100 X-Nupop-Charset: Swiss Date: Tue, 14 Nov 1995 17:01:45 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <61305.toukie@zui.unizh.ch> To: chemistry@www.ccl.net Subject: ? re MOPAC keywords for COSMO Dear Colleagues; I would like to obtain solvated geometries for some molecules of inter- est. I can take the Z-matrix for a molecule whose geometry has been "opti- mised" in the gas phase and use that as an input for either MOPAC7 or MOPAC93 running the COSMO subroutine. Using the keywords pm3 ef precise nointer eps=78.4 nspa=60 I get an output geometry in a short time, satisfying SCF criteria and with GRAD values <2. My questions are as follows: (i) Do I need the keyword "precise" for COSMO runs, particularly since the final value of GRAD obtained is rarely <0.5? (ii) Should I use any _other_ keywords to improve the prediction of the solvated geometries I am seeking? If so, which additional keywords would you recommend, and how would they advantageously contribute to the calculation of the solvated geometries that I seek? Thanks in advance to all responders. Sincerely, (Dr.) S. Shapiro Inst. f. orale Mikrobiol. u. allg. Immunol. Zent. f. Zahn-, Mund- u. Kieferheilkd. der Univ. ZH Plattenstr. 11 Postfach CH-8028 ZH 3 Internet: toukie@zui.unizh.ch FAX-nr: ( ... + 1) 261'56'83 From guillem@gauss.uib.es Tue Nov 14 12:49:12 1995 Received: from gauss.uib.es for guillem@gauss.uib.es by www.ccl.net (8.6.10/950822.1) id MAA00118; Tue, 14 Nov 1995 12:34:18 -0500 From: Received: by gauss.uib.es; id AA14817; Tue, 14 Nov 1995 18:34:33 GMT Message-Id: <9511141834.AA14817@gauss.uib.es> To: chemistry@www.ccl.net Subject: IGLO program Date: Tue, 14 Nov 95 18:34:33 +0000 X-Mts: smtp Dear Netters, I would like to obtain information regarding the IGLO program (or MOLPRO package?) since my aim is to buy it. Could anybody to help me with related info? Many thanks in advance. Guillermo A Suner ------------------------------------------------------------------------ Dr Guillermo A. Suner; Dep. de Quimica, UNIVERSITAT DE LES ILLES BALEARS E-07071-Palma de Mallorca, SPAIN. E-mail: guillem@gauss.uib.es Tel: + 34 71 173498 Fax: + 34 71 173426 WWW URL: http://www.uib.es/depart/dqu/dquo/suner.html From mas@qc.ag-berlin.mpg.de Tue Nov 14 13:04:12 1995 Received: from gea.qc.ag-berlin.mpg.de for mas@qc.ag-berlin.mpg.de by www.ccl.net (8.6.10/950822.1) id MAA00643; Tue, 14 Nov 1995 12:58:13 -0500 Received: by gea.qc.ag-berlin.mpg.de (AIX 3.2/UCB 5.64/4.03) id AA13603; Tue, 14 Nov 1995 18:57:01 +0100 Date: Tue, 14 Nov 1995 18:57:01 +0100 From: mas@qc.ag-berlin.mpg.de (Marek Sierka) Message-Id: <9511141757.AA13603@gea.qc.ag-berlin.mpg.de> To: CHEMISTRY@www.ccl.net Subject: BSSE Dear Moshe, Good basis set has to be properly balanced, otherwise it introduces so called Basis Set Superposition Error. In case of the unbalanced basis set, it leads to the artificial charge transfer, and also gives nonphysical, stabilizing contributions to the enery of molecule. This stabilizing will then occure irrespective of whether there is any genuine binding interaction in the molecule or not. It will give a spurious increase in the binding energy.The choice of proper basis set is kind of art, so you have to be very careful about it. Try this: http://www.emsl.pnl.gov:2080/forms/basisform.html This www server contains several basis sets, so maybe you can find something useful. Marek Sierka Max-Planck Society Quantum Chemistry Group at the Humboldt Univ. Joegerstrasse 10/11 D-10117 Berlin, Germany e-mail: mas@gea.qc.ag-berlin.mpg.de From wtwinter@mailbox.syr.edu Tue Nov 14 15:19:14 1995 Received: from mailbox.syr.edu for wtwinter@mailbox.syr.edu by www.ccl.net (8.6.10/950822.1) id PAA03632; Tue, 14 Nov 1995 15:04:37 -0500 Received: from gamera.syr.edu (gamera.syr.edu [128.230.1.14]) by mailbox.syr.edu (8.7/8.7) with SMTP id PAA25312; Tue, 14 Nov 1995 15:04:11 -0500 (EST) Received: by gamera.syr.edu (5.x/Spike-2.0) id AA08469; Tue, 14 Nov 1995 15:03:37 -0500 Date: Tue, 14 Nov 1995 15:03:36 -0500 (EST) From: "William T. Winter" X-Sender: wtwinter@gamera.syr.edu To: Charles Letner Cc: Computational Chemistry List Subject: Re: CCL:Center of coordinates In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The choice of origin in a crystal structure is dependent upon the space group symmetry. For example, in space group P2sub1 2sub1 2sub1 it is midway between the three sets of non-intersecting two fold screw axes. Origin positions for different space groups may be found in vol I of the International Tables for X-ray Crystallography in each space group description. Of course in P1, which has no symmetry, the choice is arbitrary and in other cases individuals have elected to use a non-conventional origin for various reasons =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= William T. Winter Phone: (315)470-6876 315 Baker Lab FAX: (315)470-6856 SUNY-ESF Internet: wtwinter@mailbox.syr.edu Syracuse, NY 13210-2786 URL http://www-chem.esf.edu From owner-chemistry@ccl.net Tue Nov 14 18:34:16 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id SAA07354; Tue, 14 Nov 1995 18:19:36 -0500 Received: from scripps.edu for case@scripps.edu by bedrock.ccl.net (8.7.1/950822.1) id SAA05194; Tue, 14 Nov 1995 18:19:34 -0500 (EST) Received: from cauchy.scripps.edu by scripps.edu (5.61/1.34) id AA21218; Tue, 14 Nov 95 15:19:32 -0800 Message-Id: <9511142319.AA21218@scripps.edu> Received: by cauchy (1.38.193.4/16.2) id AA09798; Tue, 14 Nov 1995 15:18:53 -0800 Date: Tue, 14 Nov 1995 15:18:53 -0800 From: David Case To: chemistry@ccl.net Subject: New version of NAB now available ANNOUNCE: version 1.1 of the NAB molecular manipulation language now available. Tom Macke and David A. Case We have developed a new approach to the modelling of nucleic acids that is implemented as a computer language called NAB. The method was primarily designed to construct models of helical and non-helical nucleic acids from a few dozen to a few hundred nucleotides in size, and uses a combination of rigid body transformations and distance geometry to create candidate structures that match input criteria. The language is designed to provide a flexible way to described nucleic acid structures at an atomic level of resolution, and contains built-in connections to the AMBER molecular modelling package, the MEAD programs to compute solvation effects at the Poisson-Boltzmann level, and the AVS visualization system. NAB is a computer language (specified through lex and yacc) that allows nucleic acid structures to be described in a hierarchical fashion, using a language similar to C or awk, but designed especially for the manipulation of nucleic acid structures. We have applied NAB to duplex- and triplex- and tetraplex DNA, to RNA hairpins and pseudo-knots, to closed-circular DNA, and to models of recombination sites. Prospects and progress toward implementation of these methods to larger systems (such as tRNA, the hammerhead ribozyme, and the Group I intron) look positive. This language may also be useful for other molecular modelling tasks, and a protein library is included in the distribution. NAB can also be used as a general- purpose language for writing programs that deal with three-dimensional biomolecular structures. New features in version 1.1: -- better distance geometry performance -- better error messages -- new molecule attributes -- support for peptides and proteins NAB can be obtained from ftp://ftp.scripps.edu/pub/macke/nab5.v_1_1.tar.Z. Send questions/comments to macke@scripps.edu. From scho@quantum.cm.utexas.edu Tue Nov 14 18:49:17 1995 Received: from quantum for scho@quantum.cm.utexas.edu by www.ccl.net (8.6.10/950822.1) id SAA07658; Tue, 14 Nov 1995 18:45:47 -0500 Received: by quantum (4.1/1.34/QUANTUM) id AA19845; Tue, 14 Nov 95 17:45:08 CST From: scho@quantum.cm.utexas.edu (Sarah Schofield ) Message-Id: <9511142345.AA19845@quantum> Subject: Spartan sigma bond crashes To: chemistry@www.ccl.net Date: Tue, 14 Nov 1995 17:45:07 -0600 (CST) X-Mailer: ELM [version 2.4 PL22] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 915 Hi Netters: I send in this question on behalf of an organic professor here at U. Texas who has been using Spartan to generate illustrations for his sophmore class. He has a problem related to his upcoming presentation 11am Wed. Central US time. A reply before 10am would be very appreciated. Here is the question. Why does Spartan crash when asked for the HOMO of H_2? He has tried several AM1 and ab initio basis sets. He has also tried other molecules. Whenever he gets to the point of a sigma bond the programs crashes. Any advice? ----------------------------------------------------------------- Sarah Ann Schofield scho@quantum.cm.utexas.edu Department of Chemistry and Biochemistry (512) 471-1023 University of Texas at Austin fax: (512) 471-8696 Austin, Texas 78712 ----------------------------------------------------------------- >From E.WEZENBEEK@elsevier.nl Tue Nov 14 06:28 EST 1995 Received: from www.ccl.net for E.WEZENBEEK@elsevier.nl by bedrock.ccl.net (8.7.1/950822.1) id GAA28228; Tue, 14 Nov 1995 06:28:07 -0500 (EST) Received: from relay.surfnet.nl for E.WEZENBEEK@elsevier.nl by www.ccl.net (8.6.10/950822.1) id GAA22380; Tue, 14 Nov 1995 06:28:06 -0500 Tue, 14 Nov 1995 12:27:48 +0100 Relayed; Tue, 14 Nov 1995 12:27:48 +0100 Tue, 14 Nov 1995 11:25:15 +0100 X400-Received: by /PRMD=surf/ADMD=400net/C=nl/; Relayed; Tue, 14 Nov 1995 12:27:48 +0100 X400-Received: by mta relay.surfnet.nl in /PRMD=surf/ADMD=400net/C=nl/; Relayed; Tue, 14 Nov 1995 12:27:48 +0100 X400-Received: by /PRMD=SURF/ADMD=400NET/C=NL/; converted (ia5-text); Relayed; Tue, 14 Nov 1995 11:25:15 +0100 Date: Tue, 14 Nov 1995 11:25:15 +0100 X400-Originator: E.WEZENBEEK@elsevier.nl X400-Recipients: non-disclosure:; X400-MTS-Identifier: [/PRMD=SURF/ADMD=400NET/C=NL/;G00000E1A14NOV199510185902] X400-Content-Type: P2-1984 (2) Content-Identifier: Contents-Alert F Alternate-Recipient: Allowed From: Egbert van Wezenbeek Message-ID: To: jkl@www.ccl.net Subject: Contents-Alert Fullerenes ************************************************************************** CONTENTS-ALERT FULLERENES: a FREE alerting service Dear Subscribers, Elsevier Science provides a FREE alerting service in the field of Fullerenes. CONTENTS-ALERT FULLERENES can assist you in carrying out time-saving literature searches on a regular basis. It is an awareness service which delivers, PRE-PUBLICATION, through e-mail, bibliographic information (authors, titles, journal title, volume & issue nos and publication dates) on fullerene papers >from the following journals: Carbon Chemical Physics Chemical Physics Letters International Journal of Mass Spectrometry and Ion Processes Journal of Chromatography: A Journal of Crystal Growth Journal of Molecular Structure Journal of Molecular Strcuture: THEOCHEM Journal of Physics and Chemistry of Solids Physica B Physica C Physics Letters A Solid State Communications Surface Science Synthetic Metals Tetrahedron Letters Thin Solid Films Once every month subscribers receive an e-mail with the latest information. CONTENTS-ALERT FULLERERES also welcomes information from Conference Organisers to be distributed to the subscribers. If you wish to receive this free pre-publication service, please send your full details (Name, Institute, P.O. Box, City, Country, e-mail address and tel/fax numbers) to c-alert.fullerene@elsevier.nl or to Ms. Margreet Runge Elsevier Science BV P.O. Box 103, 1000 AC Amsterdam The Netherlands Fax: +31 20 485 2425 -------------------------------------------- Dr. Egbert M. van Wezenbeek Publishing Editor Elsevier Science BV Chemistry & Chemical Engineering Department P.O. Box 330 1000 AH Amsterdam The Netherlands Phone: (+31-20) 485 2475 e.wezenbeek@elsevier.nl Fax: (+31-20) 485 2845 Elsevier WWW server: http://www.elsevier.nl Elsevier Gopher server: gopher.elsevier.nl ----------------------------------------------------------------- From bcnlma@hkpucc.polyu.edu.hk Tue Nov 14 22:34:20 1995 Received: from HKPV12.POLYU.EDU.HK for bcnlma@hkpucc.polyu.edu.hk by www.ccl.net (8.6.10/950822.1) id WAA10371; Tue, 14 Nov 1995 22:29:23 -0500 From: Received: from [158.132.30.106] by 158.132.30.106 with SMTP; Wed, 15 Nov 1995 11:30:34 +0800 (WST) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 15 Nov 1995 11:29:21 +0800 To: CHEMISTRY@www.ccl.net Subject: [Q]: How to keep a particular state in G94? Dear all, I had a question that I hope someone on the list can help. I am doing some calculations on small transition metal compound using Gaussian 94. I carried out an SCF calculation which gives me a particular state but I would like to calculate a DIFFERENT state. After using guess=(read,alter) to get to the state I like, the SCF brings it back to the original state that I do not want. My question is: is there anyway I can get Gaussian to keep the same state from my guess=(read,alter) job? yours sincerely, Ida N. L. Ma Dr. Ida N. L. Ma Assistant Professor, GH623, Dept. of Applied Biology and Chemical Technology Hong Kong Polytechnic University Hung Hom, Hong Kong Tel: 852-27665620 FAX: 852-23649932