From owner-chemistry@ccl.net Thu Feb 29 01:31:22 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id BAA01980; Thu, 29 Feb 1996 01:20:40 -0500 (EST) Received: from cleo.univ-reims.fr for jean.brion@univ-reims.fr by bedrock.ccl.net (8.7.1/950822.1) id BAA27386; Thu, 29 Feb 1996 01:20:36 -0500 (EST) Message-Id: <199602290620.BAA27386@bedrock.ccl.net> Received: from centre01.univ-reims.fr by cleo.univ-reims.fr with SMTP (1.37.109.4/16.2) id AA24814; Thu, 29 Feb 96 07:20:40 +0100 Received: by centre01.univ-reims.fr (1.38.193.4/16.2) id AA01578; Thu, 29 Feb 1996 06:50:14 +0100 From: Brion Jean Subject: FACSIMILE prog. To: chemistry@ccl.net Date: Thu, 29 Feb 96 6:50:14 MET Mailer: Elm [revision: 70.85] Dear netters, Does somebody know where I can find information (address, price, etc...) about FACSIMILE program which is used to simulate kinetic experiments ? Thank you in advance, F. Bohr ************************************************** * Dr F. Bohr * * Laboratoire de Chimie Physique * * Universite de Reims, Faculte des Sciences * * Moulin de la Housse * * B.P. 1039 * * 51687 Reims Cedex 2 * * FRANCE * * Tel: (33) 26-05-32-33 * * Fax: (33) 26-05-31-47 * * E-mail: jean.brion@univ-reims.fr * ************************************************** From SUNDIUS@phcu.helsinki.FI Thu Feb 29 03:31:23 1996 Received: from hearnvax.nic.surfnet.nl for SUNDIUS@phcu.helsinki.FI by www.ccl.net (8.7.1/950822.1) id CAA02383; Thu, 29 Feb 1996 02:41:27 -0500 (EST) Received: from mailhost.rug.nl by HEARNVAX.nic.SURFnet.nl (PMDF V4.2-12 #3330) id <01I1S2LZX0F400SKN3@HEARNVAX.nic.SURFnet.nl>; Thu, 29 Feb 1996 08:43:37 +0100 (MET) Received: from rugch4.chem.rug.nl by mailhost.rug.nl with SMTP (PP); Thu, 29 Feb 1996 08:41:04 +0100 Received: from LUMO.helsinki.fi by rugch4.chem.rug.nl (CAA25087); Thu, 29 Feb 1996 02:40:42 -0500 Received: from phcu.helsinki.fi by phcu.helsinki.fi (PMDF V4.3-13 #1) id <01I1S47DBADSPU7GHV@phcu.helsinki.fi>; Thu, 29 Feb 1996 09:41:28 +0200 (EET) Date: Thu, 29 Feb 1996 09:37:01 +0200 (EET) From: Tom Sundius U of Helsinki +358 0 1918339 Subject: CCL:origin of names Z-matrix and Hessian In-reply-to: Your message dated "Wed, 28 Feb 1996 16:45:14 +0100" <3134788A.4707@chem.rug.nl> To: "R. L. W. M. Erens" , chemistry@www.ccl.net Message-id: <01I1S4MR94IEPU7GHV@phcu.helsinki.fi> X-Envelope-to: chemistry@www.ccl.net MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT The Hessian matrix is named after Ludwig Otto Hesse (1811-1874) Greetings, Tom S. > Sorry if this question and its answer are already in the archives, but > the infomeister server seems to busy to allow me to search them. > I'm just curious about the origin of the names > Hessian matrix and Z-matrix > (the latter one probably has German roots?). +---------------------------------------------------------------------------+ ! Tom Sundius Decnet: 63569::SUNDIUS, 63539::SUNDIUS ! ! Department of Physics PsiMail: PSI%244203008::SUNDIUS ! ! PO Box 9 (Siltavuorenpenger 20) Bitnet: SUNDIUS@FINUHCB, SUNDIUS@FINUH ! ! SF-00014 UNIVERSITY OF HELSINKI ! ! Finland Internet: sundius@phcu.helsinki.fi ! ! Phone : +358 0 1918339 Tom.Sundius@Helsinki.fi ! ! Fax : +358 0 1918680 sundius@csc.fi ! +---------------------------------------------------------------------------+ From hutschka@quantix.u-strasbg.fr Thu Feb 29 04:31:23 1996 Received: from quantix.u-strasbg.fr for hutschka@quantix.u-strasbg.fr by www.ccl.net (8.7.1/950822.1) id EAA03143; Thu, 29 Feb 1996 04:10:08 -0500 (EST) From: Received: by quantix.u-strasbg.fr (AIX 3.2/UCB 5.64/4.03) id AA48944; Thu, 29 Feb 1996 10:11:43 +0100 Date: Thu, 29 Feb 1996 10:11:43 +0100 Message-Id: <9602290911.AA48944@quantix.u-strasbg.fr> To: chemistry@www.ccl.net Subject: G92 optim with ECP and F functions Cc: hutschka@quantix.u-strasbg.fr Hello, I had troubles with trying to optimize a geometry with g92 (RevE.2). I'm trying to optimize a geometry at the HF level using the Berny algorithm. A RECP describe the core electrons of the metal and it contains G,S-G,P-G,D-G,F-G components. The basis set associated with this RECP is a [3s,3p,2d,2f] GTF basis set. I've no troubles to perform single point calculations but the optimization lead to the following error message : ------ RHF calculation of E ------ Compute integral first derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 2534 KCalc= 0 KAssym= 2170 L702 exits ... SP integral derivatives will be done elsewhere. Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=1 JSym2E=1. Fock matrices symmetrized in FoFDir. Use density number 0. MaxL=3 MaxP=3 NDeriv=1 MaxT=77 L709 cannot do derivatives in this basis. Error termination in Lnk1e. ------ The error is arrising from the l709 link I've looked at the code and it cames from the ECPGRD Subroutine wich compute the derivatives of one electron integrals over effective core potentials. I looked at the manual and found nothing... I've tried other tests and my believe is that it is not possible to have F function describing the valence electrons of the metal if you have a ECP (or RECP) for the core and if you intend to optimize a geometry. So my question is : Does anybody know such limitations with g92 and ECP ? More what are the limits in term of component (S,P,D,F) of a basis set for an atom ?. Does anybody know if this problem could be avoided with g94 ?. So any help or comment would be appreciated. I will sumarize for the list. Thanks. HUTSCHKA Francois Laboratory of Quantum Chemistry Universite Louis Pasteur STRASBOURG FRANCE. E-Mail : hutschka@quantix.u-strasbg.fr From owner-chemistry@ccl.net Thu Feb 29 06:31:22 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id GAA03808; Thu, 29 Feb 1996 06:05:44 -0500 (EST) Received: from bootes.cus.cam.ac.uk for dkwm2@cus.cam.ac.uk by bedrock.ccl.net (8.7.1/950822.1) id GAA29342; Thu, 29 Feb 1996 06:05:39 -0500 (EST) Received: from apus.cus.cam.ac.uk [131.111.8.2] (ident = root) by bootes.cus.cam.ac.uk with smtp (Smail-3.1.29.0 #36) id m0ts6Ai-000C0nC; Thu, 29 Feb 96 11:05 GMT Received: by apus.cus.cam.ac.uk (Smail-3.1.29.0 #36) id m0ts6Ah-000343C; Thu, 29 Feb 96 11:05 GMT Sender: dkwm2@cus.cam.ac.uk (D.K.W. Mok) Date: Thu, 29 Feb 1996 11:05:19 +0000 (GMT) From: Daniel Mok X-Sender: dkwm2@apus.cus.cam.ac.uk To: Computational-Chemistry list Subject: Calculation of Electron affinity Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, I'm going to calculate the electron affinity of Si2. I've done some calculation with diffuse basis to give more balanced description on Si2 and Si2-. However, the electron affinity is still far from experimental value. I would guess the problem due to the extra electron which make the the basis set baised to Si2 and thus underestimates the E.A. It seems that if I used a lot of diffuse functions, the basis set become linearly dependent and may give odd results. Any suggestion on how should I do the calculation? Thanks Daniel ******************************************************************************** * Daniel K.W. Mok * * E-Mail: dkwm2@cam.ac.uk Phone: 01223-336423 * * Office: Dept. of Chemistry, University of Cambridge * * Lensfield Rd., Cambridge CB2 1EW, UK. * ******************************************************************************** From ANDRUNIO@Trurl.ch.uj.edu.pl Thu Feb 29 08:31:25 1996 Received: from nms.cyf-kr.edu.pl for ANDRUNIO@Trurl.ch.uj.edu.pl by www.ccl.net (8.7.1/950822.1) id IAA04862; Thu, 29 Feb 1996 08:02:46 -0500 (EST) Received: from Trurl.ch.uj.edu.pl (trurl.ch.uj.edu.pl [149.156.72.6]) by nms.cyf-kr.edu.pl (8.6.11/8.6.11) with ESMTP id OAA01870 for ; Thu, 29 Feb 1996 14:06:06 +0100 Received: from TRURL/MAILQUEUE by Trurl.ch.uj.edu.pl (Mercury 1.21); 29 Feb 96 13:57:19 GMT+2 Received: from MAILQUEUE by TRURL (Mercury 1.21); 29 Feb 96 13:57:16 GMT+2 From: "Tadeusz Andruniow" Organization: Faculty of Chemistry, UJ To: chemistry@www.ccl.net Date: Thu, 29 Feb 1996 13:57:11 MET+2 Subject: transition moments Priority: normal X-mailer: Pegasus Mail v3.22 Message-ID: Dear colleague! Does anyone know how to calculate transition moments (GAMESS 95) between different electronic states of molecule (naphthalene). I would appreciate any kind of information. Tadek A. From gerardo@houston.cray.com Thu Feb 29 09:31:25 1996 Received: from timbuk.cray.com for gerardo@houston.cray.com by www.ccl.net (8.7.1/950822.1) id IAA05113; Thu, 29 Feb 1996 08:35:01 -0500 (EST) Received: from houston.cray.com (gerardo@houston.cray.com [128.162.61.112]) by timbuk.cray.com (8.6.12/CRI-gate-8-2.11) with ESMTP id HAA15927; Thu, 29 Feb 1996 07:23:45 -0600 Received: by houston.cray.com (SMI-8.6/CRI-5.13) id HAA08959; Thu, 29 Feb 1996 07:23:43 -0600 From: gerardo@houston.cray.com (Gerardo Cisneros) Message-Id: <199602291323.HAA08959@houston.cray.com> Subject: REMINDER: Abstract Deadline To: amber@cgl.ucsf.edu, anneal@cs.ucla.edu, apchem@mailbase.ac.uk, c2-l@msi.com, cache@pacificu.edu, charmm-bbs@emperor.harvard.edu, chemconf@umdd.umd.edu, chemistry@www.ccl.net, dibug@comp.bioz.unibas.ch, hyperchem@hyper.com, mmodinfo@uoft02.utoledo.edu, sybyl@extreme.chem.rpi.edu Date: Thu, 29 Feb 1996 07:23:43 -0600 (CST) X-Mailer: ELM [version 2.4 PL24-CRI-c] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit A brief reminder: +---------------------------------------------------------------+ | ----THIRD UNAM-CRAY SUPERCOMPUTING CONFERENCE---- | | ----------------------------------------- | | C O M P U T A T I O N A L C H E M I S T R Y | | A symposium to be held in Mexico City | | from August 13th through the 16th, 1996 | +---------------------------------------------------------------+ THE ABSTRACT DEADLINE IS MARCH 3, 1996. Besides details on invited speakers, topics, etc., there is a registration form available via the WWW at http://www.super.unam.mx/super/symposium/simposio96.html I will be happy to e-mail the announcement and registration form to those for whom WWW access is awkward or nonexistent, or who just want a plain ASCII copy. Saludos, Gerardo -- Dr. Gerardo Cisneros |Cray Research de M'exico, S.A. de C.V. Technical Services Mgr. |Tuxpan 10-403, Col. Roma Sur gerardo@cray.com |06760 M'exico, D.F. (+52+5)622-8584 |MEXICO From owner-chemistry@ccl.net Thu Feb 29 10:31:28 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id KAA06272; Thu, 29 Feb 1996 10:26:48 -0500 (EST) Received: from saturn.kent.edu for raeker@saturn.kent.edu by bedrock.ccl.net (8.7.1/950822.1) id KAA02855; Thu, 29 Feb 1996 10:26:48 -0500 (EST) Received: by saturn.kent.edu (AIX 3.2/UCB 5.64/4.03) id AA15279; Thu, 29 Feb 1996 10:27:08 -0500 Date: Thu, 29 Feb 1996 10:27:08 -0500 (EST) From: "Todd J. Raeker" To: CCL Subject: CCL: Summary of Responses on MM comparison to experiment Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello all, A while back I asked about articles that evaluate a number of MM force field in comparison to experimental data. Here is a summary of all the replies. Sorry it took so long, replies were still trickling in last week. Regards. Todd. ------------------------------------------------------------------------------ From: Abby Parrill abby@mercury.aichem.arizona.edu Dr. Raeker, We have completed this type of forcefield comparison on several carbohydrate derivatives. The results were presented this fall in the first electronic glycoscience conference and are available at http://mercury.aichem.arizona.edu/abby.html by selecting the "Electronic Glycoscience Conference 1 Paper" link. This paper has been accepted with revision to Glycoscience Journal. ------------------------------------------------------------------------------ From: Per-Ola Norrby peon@medchem.dfh.dk (Per-Ola Norrby) Dear Todd, We recently completed a fairly thorough conformational energy/rotation barrier study for 14 different force fields, for 40+ different organic compounds (most of the published cases for which accurate potential energy / enthalpy data in the gas phase is available, plus some :-). The study is in press in J.Comp.Chem., it should appear in March/April. A previous version of this study, for some older force fields as well as some semiempirical methods, has been published, "K. Gundertofte, J. Palm, I. Pettersson, A. Stamvik, J. Comput. Chem. 12, 200 (1991)". If you are in a hurry, I could send you the text version of the paper by Email. To summarize: most MM2/MM3-based force fields (including MM2(85) from the previous study), and the new MMFF from Tom Halgren, gave good results (average errors below 1 kcal/mol). Amber* is slightly worse, but also gets in below the 1 kcal/mol limit in accuracy. Most others gave much worse results. CFF91 is a special case. It picks bad parameters automatically, and therefore got a bad average, but for the systems where it had well-determined parameters, it was among the very best. Good but risky! Regards, PeO ------------------------------------------------------------------------------ From: Benzion (Fuchs) bfuchs@post.tau.ac.il Thu Feb 15 07:09:58 1996 Hi Todd, Here are some references from our work on stereoelectronics and crown ethers (there will be more soon): Tetrahedron Lett. 1995, '36', 9193. Tetrahedron, 1994 '50', 9691, 9707 and previous refs. cited there. Regards, Benzion (Fuchs) ------------------------------------------------------------------------------ From: Klaus Gundertofte 3206 Have a look in 1991:142342 Document No. 114:142342 A comparison of conformational energies calculated by molecular mechanics (MM2(85), Sybyl 5.1, Sybyl 5.21, and ChemX) and semiempirical (AM1 and PM3) methods. Gundertofte, Klaus; Palm, Jonas; Pettersson, Ingrid; Stamvik, Anders (H. Lundbeck A/S, Copenhagen-Valby, DK-2500, Den.). J. Comput. Chem., 12(2), 200-8 (English) 1991. CODEN: JCCHDD. ISSN: 0192-8651. Furthermore, in the March issue of J.Comp.Chem to be issued very soon, we have a paper updating the above and including a wider variety of MM force fields. ------------------------------------------------------------------------------ From: "Gregor Fels" Todd, there are a few articles on this topic in the "Reviews in Comp. Chemistry" series, e.g. Vol 2, p. 81 - 97, 1991: J.P. Bowen and N.L. Allinger, Molecular Mechanics: The Art and Science of Parametrization Vol. 6, p73 - 148, 1995: C.R. Landis, D. M. Root, T. Cleveland, Molecular Mechanics Force Field for Modeling Inorganic and Organometallic Compounds By the way you can look up the articles of that series at http://chem.iupui.edu/~boyd/rcc.html#home1. As I am looking myself for articles on molecular mechanics that I can use for teaching I would very much appreciate if you let me know the answers you get on your request. Gregor ------------------------------------------------------------------------------ From: Mark Shenderovich shenderm@u.Arizona.EDU Mon Feb 19 12:11:40 1996 Dear Todd, There was an interesting discussion in late 80-th on performance of different MM force fields for peptides and proteins: Rotrman et al., Journal of Biomolecular Structure & Dynamics, 1989, 7, pp. 391-419 & 421-453 (2 papers). These papers were followed by a discussion between Kollman's and Scheraga's groups in the same journal (1991, 8, 1103-1111). Of course, all force field tested in these papers have been updated since that, but in my opinion the papers and the following discussion are important methodologically. Dr. Todd J. Raeker | Department of Chemistry Theoretical Chemistry Group | Kent State University raeker@saturn.kent.edu | Kent, OH 44242-0001 Phone (216)-672-2986 | From d.w.price@reading.ac.uk Thu Feb 29 12:31:28 1996 Received: from sussdirt.rdg.ac.uk for d.w.price@reading.ac.uk by www.ccl.net (8.7.1/950822.1) id LAA07350; Thu, 29 Feb 1996 11:31:36 -0500 (EST) Received: from INDIGOH (actually host indigoh.chemistry.rdg.ac.uk) by sussdirt.rdg.ac.uk with SMTP - Local (PP); Thu, 29 Feb 1996 15:39:44 +0000 Received: from INDIGOH by INDIGOH via SMTP (940816.SGI.8.6.9/930416.SGI) for id PAA29001; Thu, 29 Feb 1996 15:39:10 GMT Sender: dave@reading.ac.uk Message-ID: <3135C89D.41C6@reading.ac.uk> Date: Tue, 14 Feb 1995 15:39:09 +2400 From: Dave Price Organization: none-what-so-ever X-Mailer: Mozilla 2.0b6a (X11; I; IRIX 5.3 IP20) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: ADF and dummy atoms Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear All, I am trying to run the ADF program using Cerius2 v2.0 as a GUI, but it refuses to generate the input file for ADF saying: "ADF input file for job TEMP cannot be saved" Anyone have any ideas? Thanks in advance, Dave ------------------------------------------------------------------------ Dr. David W. Price, Tel: +44 (0)1734 875123 extn 7415 Department of Chemistry, Fax: +44 (0)1734 311610 University of Reading, e-mail: d.w.price@reading.ac.uk Whiteknights, W.W.W.: READING HTTP://www.chem.rdg.ac.uk/g50/mmrg/dave/dave.html RG6 2AD U.K. ------------------------------------------------------------------------ From MASS@sauron.quimica.uniovi.es Thu Feb 29 15:31:30 1996 Received: from opalo.etsiig.uniovi.es for MASS@sauron.quimica.uniovi.es by www.ccl.net (8.7.1/950822.1) id PAA10139; Thu, 29 Feb 1996 15:10:18 -0500 (EST) From: Received: from SAURON (SAURON) by etsiig.uniovi.es (PMDF V5.0-3 #4541) id <01I1S95YPGTSDBGM7N@etsiig.uniovi.es> for chemistry@www.ccl.net; Thu, 29 Feb 1996 11:51:32 +0100 (GMT) Received: from sauron.quimica.uniovi.es by sauron.quimica.uniovi.es (PMDF V5.0-3 #4543) id <01I1S92AA7T08WW9HU@sauron.quimica.uniovi.es> for chemistry@www.ccl.net; Thu, 29 Feb 1996 11:58:32 +0000 (WE) Date: Thu, 29 Feb 1996 11:58:32 +0000 (WE) Subject: Clusters containing octahedral Ti To: chemistry@www.ccl.net Message-id: <01I1S92AA8QU8WW9HU@sauron.quimica.uniovi.es> X-VMS-To: AIN"chemistry@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hello: I am looking for some references about theoretical calculations (ab-initio, semiempirical or force-field) on molecules or clusters containing Ti(IV) or Zr(IV) with octahedrical coordination. I will send a summary of the answers. Thanks in advance Miguel A. Salvado Miguel Angel Salvado Sanchez Dpto. Quimica Fisica y Analitica Universidad de Oviedo E-mail: mass@dwarf1.quimica.uniovi.es From Jeffrey.Gosper@brunel.ac.uk Thu Feb 29 17:31:29 1996 Received: from cook.brunel.ac.uk for Jeffrey.Gosper@brunel.ac.uk by www.ccl.net (8.7.1/950822.1) id QAA11067; Thu, 29 Feb 1996 16:41:39 -0500 (EST) Received: from chem-pc-18 (actually chem-pc-18.brunel.ac.uk) by cook.brunel.ac.uk with SMTP (PP); Thu, 29 Feb 1996 15:22:28 +0000 Date: Thu, 29 Feb 1996 15:21:44 GMT From: Jeffrey J Gosper Reply-To: Jeffrey.Gosper@brunel.ac.uk Subject: Re: CCL:G:Unichem transition state search To: willsd@conrad.appstate.edu cc: CHEMISTRY@www.ccl.net Message-ID: Priority: Normal MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII On Wed, 28 Feb 1996 07:27:22 -0400 (EDT) willsd@conrad.appstate.edu wrote: Re: Transition state location. > > I would like to learn about using unichem (initially just the semi-empirical > methods, but later dgauss and/or gaussian) to model transition states. ..... > Unichem does have an option to optimize to > a transistion state, but seems to lack the tools needed to find an > approximate structure that is close enough for the optimizer to take over. ..... > Any suggestions? > > Why not have a look at the WWW pages I have setup that include a number of TSs (fully optimized and characterized) from PM3 and AM1 calculations. These should give you a good starting point for experimentation on a number of derivatives or alternative parameter sets. If you (or anyone else for that matter) has TSs that there willing to share with others I would welcome them being deposited at this location. The URL is: http://http1.brunel.ac.uk:8080/depts/chem/ch241s/re_view/re_view.htm Addtionally, if you (or anyone else) generates TSs via semi-empirical methods I would be prepared to help generate an animation sequence and multi-structure file of the reaction being simulated. Please contact me if your interested. /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ Dr. Jeff Gosper Dept. of Chemistry BRUNEL University Uxbridge Middx UB8 3PH, UK voice: 01895 274000 x2187 facsim: 01895 256844 internet/email/work: Jeffrey.Gosper@brunel.ac.uk internet/WWW: http://http1.brunel.ac.uk:8080/~castjjg \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ From owner-chemistry@ccl.net Thu Feb 29 20:31:32 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id UAA12621; Thu, 29 Feb 1996 20:02:13 -0500 (EST) Received: from nomad.holonet.net for davidm@mdli.com by bedrock.ccl.net (8.7.1/950822.1) id UAA13364; Thu, 29 Feb 1996 20:02:10 -0500 (EST) Received: from hawk.mdli.com by nomad.holonet.net (davidm@mdli.com) id RAA06893; Thu, 29 Feb 1996 17:01:14 -0800 Received: by hawk.mdli.com (8.7.3/BCH1.0) id BAA22391; Fri, 1 Mar 1996 01:00:04 GMT From: "David Mostardi" Message-Id: <9602291700.ZM22389@hawk.mdli.com> Date: Thu, 29 Feb 1996 17:00:04 -0800 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemind-l@derwent.co.uk, chminf-l@iubvm.ucs.indiana.edu, acsmedi@cms.cc.wayne.edu, isisforum-l@mdli.com, chemistry@ccl.net, mol-diversity@listserv.arizona.edu Subject: MDL-Fiz Chemie Announcement Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii CONTACT: Barbara Ross MDL Information Systems, Inc. (510) 895-1313 ext. 1481 MDL INFORMATION SYSTEMS, INC. AND FIZ CHEMIE BERLIN JOIN FORCES TO PRODUCE NEW DATABASE FOR COMBINATORIAL CHEMISTRY SAN LEANDRO, California February 26, 1996 MDL Information Systems, Inc. (Nasdaq National Market System: MDLI), the leading supplier of chemical information management systems, and Fachinformationszentrum Chemie GmbH (FIZ CHEMIE Berlin) today announced an agreement to jointly produce a new reaction database covering solid-phase organic synthesis methodology. Solid-phase synthesis is playing a key role in the rapidly expanding area of combinatorial chemistry. MDL and FIZ CHEMIE Berlin are developing the Solid-Phase Organic REactions database (SPORE) in response to requests from scientists for information in this area. The first release of SPORE, scheduled for spring of 1996, will contain several thousand reactions, covering the literature through 1995. Quarterly updates will be provided to keep the database current with advances in the area of solid-phase organic synthesis. Sources of information will come principally >from the primary literature. The database will contain datafields unique to solid-phase organic synthesis and will also allow for simultaneous searching of solution- and solid-phase reaction databases. "FIZ CHEMIE Berlin is committed to providing high quality information to research chemists," said Jost T. Bohlen, product manager at FIZ CHEMIE Berlin. "This new agreement extends our successful partnership with MDL in producing reaction databases for the exciting and rapidly growing field of solid-phase organic chemistry. The joint resources of MDL and FIZ CHEMIE Berlin will guarantee that SPORE will become another outstanding research tool." Doug Hounshell, vice president of database production products at MDL said, "This database, along with its browsing application for use with ISIS, will be a critical tool for research chemists in the design of combinatorial libraries, and will also complement existing solution-phase reaction databases. MDL is excited to be producing this new research tool in conjunction with FIZ CHEMIE Berlin." About FIZ CHEMIE Berlin Founded in 1981, FIZ CHEMIE Berlin is a major scientific information and documentation center for chemistry. Its work is the brokerage of scientific and technical information concerning all areas of chemistry and related sciences. Its activities include the preparation of databases, software, books and other printed information services such as abstracting journals, periodicals, and special information services. About MDL Established in 1978, MDL Information Systems, Inc. is the leading commercial supplier of chemical information management software, chemical information databases, and related services to the pharmaceutical, agrochemical, and chemical industries. The Company's software and database products enable its customers to discover and develop new products more rapidly by allowing scientists to access and use scientific information more effectively. MDL has offices worldwide with headquarters in San Leandro, California. # # # MDL is a registered trademark and ISIS and Solid-Phase Organic REactions are trademarks of MDL Information Systems, Inc. All other products are trademarks or registered trademarks of their respective holders. From jerry@dft.chem.cuhk.hk Thu Feb 29 22:31:31 1996 Received: from iris.chem.cuhk.hk for jerry@dft.chem.cuhk.hk by www.ccl.net (8.7.1/950822.1) id VAA13443; Thu, 29 Feb 1996 21:34:56 -0500 (EST) Received: from dft.chem.cuhk.hk by iris.chem.cuhk.hk via SMTP (931110.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA14095; Fri, 1 Mar 96 10:34:17 +0800 Received: by dft (950511.SGI.8.6.12.PATCH526/930416.SGI.AUTO) id KAA02858; Fri, 1 Mar 1996 10:34:14 +0800 Date: Fri, 1 Mar 1996 10:34:10 +0800 (HKT) From: Jerry C C Chan To: chemistry@www.ccl.net Subject: Definition of diffuse function? Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear everyone, I am currently working with the TZV cobalt basis set developed by A. Schafer et.al. (JCP, 97 (1992) 2571.). If the TZV basis set is uncontracted >from (842111/631/411) to (61121111111/3111111111/111111) and then 2 polarization p functions prepared by Wachters are added, I would like to know how I should label the new basis set? i. (61121111111/311111111111*/111111) i. (61121111111/311111111111+*/111111) ii. (61121111111/311111111111+*/111111+) In the new basis set, the smallest components are 0.043402 and 0.3038145779 for p and d, respectively. I think the answer depends on the definition of diffuse function. Could anybody please comment on this issue. Thank you very much. Jerry C.C. Chan jerry@dft.chem.cuhk.hk