From barbosa@anne.chemie.unibas.ch Tue Dec 16 05:40:38 1997 Received: from anne.chemie.unibas.ch for barbosa@anne.chemie.unibas.ch by www.ccl.net (8.8.3/950822.1) id FAA26496; Tue, 16 Dec 1997 05:23:46 -0500 (EST) From: Received: by anne.chemie.unibas.ch (AIX 3.2/UCB 5.64/4.03) id AA04811; Tue, 16 Dec 1997 11:13:13 +0100 Message-Id: <9712161013.AA04811@anne.chemie.unibas.ch> Subject: summary normal mode force constant To: chemistry@www.ccl.net Date: Tue, 16 Dec 1997 11:13:13 +0100 (NFT) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear CCL, I would like to thank all the people who answered my question about normal mode force constant. You can find below my questions and the answers I received. Frederique ------------------------------------------------------------------------------- Dear CCL, I would like to get the normal mode force constant for each bond of a molecule to use them in the equation of Marcus theory. I do not know how to calculate the normal mode force constant for a bond. I would be pleased if somebody could help me to solve this problem. Thank you. Frederique ================================================================================ Frederique BARBOSA Institute for Organic Chemistry University of Basel E-mail : barbosa@anne.chemie.unibas.ch St. Johanns-Ring 19 phone : 061/267 11 57 4056 Basel fax : 061/267 11 05 Switzerland ================================================================================ -------------------------------------------------------------------------------- >From victor@itr2.p.lodz.pl Thu Nov 27 15:38:17 1997 Dear Frederique, As far as I can understand you need force constants in internal coordinates. There is a good article, that describes all mathematical details of such a conversion: J.A.Boatz and M.S.Gordon, J.Phys.Chem. 93, 1819-1826(1989). This algorithm is implemented in GAMESS, so you can use it for your practical needs. Yours, Victor. *** Institute of Chemical Physics in Chernogolovka *** * Russian Academy of Sciences * * Dr. Victor M. Anisimov * * Pervaya-21, Chernogolovka, Moscow region, 142432, Russia * * FAX: +7 (096) 576-4009, +7 (096) 515-3588 * *** E-mail: vam@kon.icp.ac.ru *** -------------------------------------------------------------------------------- >From swang14@purdue.edu Thu Nov 27 19:31:04 1997 Hi Frederique, There is an old paper of Walter Gordy: A relation between bond force constants, bond orders, bond lengths, and the electronegativities of the bonded atoms. J. Chem. Phys. 14:305 (1946) Wish it is helpful. Regards, Shan-Li Wang -------------------------------------------------------------------------------- >From robert@pauli.utmb.edu Mon Dec 1 17:42:46 1997 Frederique, I assume that you are interested in a harmonic force field. Normally, you need to do elaborate ab initio calculations to get good force constants. But if you have a good set of experimental data (IR, Raman; the more isotopomers, the better), then you can use RAMVIB to quickly fit force constants to observed vibrational frequencies. Usually, the quality of fit will be much better than that from ab initio. However, assignments and force constant selection will be the hard part. RAMVIB has some auxilliary programs to make it easier. It is available free of charge to academic users at CCL archives: ftp://www.ccl.net/pub/chemistry/software/SGI/ramvib/ Best regards, Robert Fraczkiewicz University of Texas Medical Branch Galveston, TX 77555 -------------------------------------------------------------------------------- ================================================================================ Frederique BARBOSA Institute for Organic Chemistry University of Basel E-mail : barbosa@anne.chemie.unibas.ch St. Johanns-Ring 19 phone : 061/267 11 57 4056 Basel fax : 061/267 11 05 Switzerland ================================================================================ From dario@rs5.csrsrc.mi.cnr.it Tue Dec 16 06:40:38 1997 Received: from rs5.csrsrc.mi.cnr.it for dario@rs5.csrsrc.mi.cnr.it by www.ccl.net (8.8.3/950822.1) id GAA26598; Tue, 16 Dec 1997 06:18:34 -0500 (EST) Received: by rs5.csrsrc.mi.cnr.it (AIX 3.2/UCB 5.64/4.03) id AA13456; Tue, 16 Dec 1997 12:17:33 +0100 Date: Tue, 16 Dec 1997 12:17:33 +0100 From: dario@rs5.csrsrc.mi.cnr.it (Dario Bressanini) Message-Id: <9712161117.AA13456@rs5.csrsrc.mi.cnr.it> To: CHEMISTRY@www.ccl.net Subject: UHF tables anywhere? Hi, Are there (Unrestricted Hartree-Fock) tables for Atoms and ions with slater functions, similar to teh famous Clementi ones? thanks Dario Bressanini dario@rs5.csrsrc.mi.cnr.it From dmit@nmr-dmit.ioc.ac.ru Tue Dec 16 06:56:30 1997 Received: from nmr-dmit.ioc.ac.ru for dmit@nmr-dmit.ioc.ac.ru by www.ccl.net (8.8.3/950822.1) id GAA26616; Tue, 16 Dec 1997 06:35:34 -0500 (EST) Received: from nmr-dmit (dmit@localhost [127.0.0.1]) by nmr-dmit.ioc.ac.ru (8.6.12/8.6.9) with SMTP id OAA07965 for ; Tue, 16 Dec 1997 14:34:32 +0300 Sender: dmit@nmr-dmit.ioc.ac.ru Message-ID: <34966747.6279B090@nmr-dmit.ioc.ac.ru> Date: Tue, 16 Dec 1997 14:34:31 +0300 From: "Dmitry E. Dmitriev" Organization: IOCh RAS X-Mailer: Mozilla 3.01 (X11; I; Linux 1.2.13 i486) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Generation of UNIQUE SMILES string Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCl-ers! I am very interesting for any references about algorithms or basic principles of generation _unique_ SMILES strings for chemical structure. If it interesting for others, I will summarize for list. Thanks. Dmitry -- ************************************************************************ * Dmitry E. Dmitriev * Moscow , Russia * * Local Network Administrator * Phone : (095) 135-9094 * * NMR Centre * Fax : (095) 135-5328 * * Russian Academy of Sciences * Email : dmit@nmr1.ioc.ac.ru * ************************************************************************ From chem8@york.ac.uk Tue Dec 16 07:40:40 1997 Received: from pump2.york.ac.uk for chem8@york.ac.uk by www.ccl.net (8.8.3/950822.1) id HAA26841; Tue, 16 Dec 1997 07:18:32 -0500 (EST) Received: from ebor.york.ac.uk (chem8@ebor.york.ac.uk [144.32.129.242]) by pump2.york.ac.uk (8.8.7/8.8.7) with SMTP id MAA00442; Tue, 16 Dec 1997 12:17:34 GMT Date: Tue, 16 Dec 1997 12:17:34 +0000 (GMT) From: John Waite To: Andrey V Khavryutchenko cc: chemistry@www.ccl.net Subject: Re: CCL:Titanium and iron parameters for semiempirical methods In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Andrey, For these elements you need a code that can deal with occupied d orbitals, like MNDO/d. Therefore see: W.Thiel and A.A.Voltyuk in TCA 81,(1992) 391, IJQC 44,(1992) 807 and J.Mol.Struct. 313,(1994) 141 I hope these help, John Dr. John Waite, e-mail: chem8@york.ac.uk * or The National Hellenic Research Foundation,* john@john1.eie.gr Organic and Pharaceutical Chemistry Institute, phone: ++30-1-7229811-5 X 1-810 Vas. Konstantinou 48, phone: ++30-1-7247913(secrtry. Mary) Athens 116-35, fax: ++30-1-7247913 Greece or NCRS "Democritos", phone: ++30-1-6503131 c/o Dr. G.Kordas, e-mail john@john.nrcps.ariadne-t.gr Material Science Institute, Aghia Paraskevi, Attikis, Athens 153-10, Greece On 9 Dec 1997, Andrey V Khavryutchenko wrote: > > Hi, fellow compchemers! > > I am looking for Ti and Fe parameters for AM1/PM3/NDDO methods group. > CCL archives search resulted in one pointer to the WaveFunction, > Inc. ftp site, but it seems not providing them anymore. > > Can anyone share his parameters sets, links to those or just the > experience of calculation of Ti-and Fe-containing systems with > semiempirical methods. Note: I focus mainly on inorganic compounds. > > Thanks in advance. > -- > SY, Andrey V Khavryutchenko > Speaking only for myself > > > > --- > Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > --- > > From gcardena@lauca.usach.cl Tue Dec 16 12:40:43 1997 Received: from ralun.usach.cl for gcardena@lauca.usach.cl by www.ccl.net (8.8.3/950822.1) id MAA29025; Tue, 16 Dec 1997 12:34:03 -0500 (EST) Received: from lauca.usach.cl (lauca.usach.cl [158.170.64.28]) by ralun.usach.cl (8.8.5/8.8.8) with ESMTP id OAA01225 for ; Tue, 16 Dec 1997 14:34:02 -0300 (CDT) Received: from gloria-cardenas.usach.cl ([158.170.64.232]) by lauca.usach.cl (8.6.12/8.6.12) with SMTP id OAA00144 for ; Tue, 16 Dec 1997 14:40:12 -0300 Date: Tue, 16 Dec 1997 14:40:12 -0300 Message-Id: <199712161740.OAA00144@lauca.usach.cl> X-Sender: gcardena@lauca.usach.cl X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@www.ccl.net From: gcardena@lauca.usach.cl (Dr. Gloria I. Cardenas-Jiron ) Subject: suscribe I would appreciate that you include me in the Computational Chemistry List: Dr. Gloria I. Cardenas-Jiron ============================ Departamento de Quimica de los Materiales, Facultad de Quimica y Biologia, Universidad de Santiago de Chile, Casilla 40, Correo 33-Santiago, Santiago, CHILE. Fax: (56-2) 681.9036 Phone: (56-2) 681.2834 e-mail: gcardena@lauca.usach.cl Thank you very much in advance Dr. Gloria I. Cardenas-Jiron Dr. Gloria I. Cardenas-Jiron ============================ Departamento de Quimica de los Materiales, Facultad de Quimica y Biologia, Universidad de Santiago de Chile, Casilla 40, Correo 33-Santiago, Santiago, CHILE. Fax: (56-2) 681.9036 Phone: (56-2) 681.2834 e-mail: gcardena@lauca.usach.cl From ams@NPD.UFPE.BR Tue Dec 16 13:40:49 1997 Received: from NPD1.NPD.UFPE.BR for ams@NPD.UFPE.BR by www.ccl.net (8.8.3/950822.1) id NAA29287; Tue, 16 Dec 1997 13:05:03 -0500 (EST) Received: from Alfredo.dqf.ufpe.br by NPD.UFPE.BR (PMDF V5.1-4 #20469) with SMTP id <01IR8V29X1J40006FN@NPD.UFPE.BR> for CHEMISTRY@www.ccl.net; Tue, 16 Dec 1997 15:04:03 GMT-3 Date: Tue, 16 Dec 1997 15:04:58 +0000 From: Alfredo Simas Subject: Forcefield for carbonates To: CHEMISTRY@www.ccl.net Message-id: <01IR8V29Y4420006FN@NPD.UFPE.BR> MIME-version: 1.0 X-Mailer: Pegasus Mail for Win32 (v2.52) Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Priority: normal Comments: Authenticated sender is Dear Netters, Does anyone know of a specific forcefield for the computation of crystals or clusters of calcium carbonate? What would be the best ab-initio or DFT way of computing them? Thank you very much, Alexandre Silva DQF/UFPe/Recife Brazil From mckelvey@kodakr.kodak.com Tue Dec 16 14:40:42 1997 Received: from kodakr.kodak.com for mckelvey@kodakr.kodak.com by www.ccl.net (8.8.3/950822.1) id OAA29575; Tue, 16 Dec 1997 14:05:11 -0500 (EST) Received: from mail.rl.kodak.com by kodakr.kodak.com with SMTP id AA19593 (5.67b/IDA-1.5 for ); Tue, 16 Dec 1997 14:04:43 -0500 Received: from mozart.rl.kodak.com by mail.rl.kodak.com (8.8.3/1.1.10.5/17Jan97-0515PM) id OAA28505; Tue, 16 Dec 1997 14:18:20 -0500 (EST) Received: from kodak.com (stomper.rl.kodak.com [150.220.76.39]) by mozart.rl.kodak.com (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id OAA14421 for ; Tue, 16 Dec 1997 14:06:19 -0500 Message-Id: <3495E18D.F85F6D4C@kodak.com> Date: Tue, 16 Dec 1997 02:03:57 +0000 From: John McKelvey Reply-To: mckelvey@kodakr.kodak.com Organization: Eastman Kodak Company X-Mailer: Mozilla 4.02 [en] (WinNT; I) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: Compress/Uncompress/TAR for NT or MsW3.11 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit CCLers: Can anyone point me to utilities for either W3.11 or WNT4.0 that perform the equivalent of the Unix Compress/Uncompress and TAR functionalities? Thanks! John -- ************************************ * John McKelvey * * Computational Science Laboratory * * Imaging Research and Development * * Building 83 * * Research Laboratories * * Eastman Kodak Company * * Rochester, NY 14650-2216 * * (V)716-477-3335 * * (F)716-722-2327 * * (E)McKelvey@Kodak.COM * ************************************ From churca@opium.q1.fcen.uba.ar Tue Dec 16 17:40:44 1997 Received: from opium.q1.fcen.uba.ar for churca@opium.q1.fcen.uba.ar by www.ccl.net (8.8.3/950822.1) id RAA00746; Tue, 16 Dec 1997 17:25:22 -0500 (EST) Received: from localhost (churca@localhost) by opium.q1.fcen.uba.ar (8.8.0/8.8.0) with SMTP id SAA19469 for ; Tue, 16 Dec 1997 18:53:56 -0300 Date: Tue, 16 Dec 1997 18:53:56 -0300 (ARST) From: Adrian Turjanski To: CHEMISTRY@www.ccl.net Subject: SPC-ion Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, I would appreciate information about potential parameters for water- simple ion interactions, using the SPC model for water. I'll collect the answers and post them Thanks a lot Adrian Turjanski From huang@nissan.wavefun.com Tue Dec 16 20:40:48 1997 Received: from volvo.wavefun.com for huang@nissan.wavefun.com by www.ccl.net (8.8.3/950822.1) id UAA01554; Tue, 16 Dec 1997 20:07:27 -0500 (EST) Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for chemistry@www.ccl.net id AA25861; Tue, 16 Dec 97 17:09:55 -0800 Received: from nissan.wavefun.com(198.147.95.2) by volvo.wavefun.com via smap (V1.3) id sma025855; Tue Dec 16 17:08:11 1997 Received: by nissan.wavefun.com (931110.SGI/940406.SGI.AUTO) for @volvo.wavefun.com:chemistry@www.ccl.net id AA22264; Tue, 16 Dec 97 17:03:01 -0800 From: "Wayne Huang" Message-Id: <9712161702.ZM22262@nissan.wavefun.com> Date: Tue, 16 Dec 1997 17:02:53 -0800 In-Reply-To: John McKelvey "CCL:Compress/Uncompress/TAR for NT or MsW3.11" (Dec 16, 2:03am) References: <3495E18D.F85F6D4C@kodak.com> Reply-To: huang@wavefun.com X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: mckelvey@kodakr.kodak.com, chemistry@www.ccl.net Subject: Re: CCL:Compress/Uncompress/TAR for NT or MsW3.11 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Dec 16, 2:03am, John McKelvey wrote: > Can anyone point me to utilities for either W3.11 or WNT4.0 that > perform the equivalent of the Unix Compress/Uncompress and TAR > functionalities? > There are quite a few ones there, most of them are shareware. 1. WinZip - http://www.winzip.com It is the one widely used in Windows environemnt, it is now version 6.3. It has nice wizard to guide you through. That should handle what you want. 2. PKZIP/PKUNZIP - http://www.asizip.com I like the DOS version, it uses LZ algorithm, better compression than unix's compress. 3. GZIP/GUNZIP - everywhere Unix version and DOS version --Wayne -- +---------------------------------------------------------------+ | Wayne Huang, Ph.D. | 18401 Von Karman, Suite 370 | | Computational Chemistry | Irvine, California 92612 | | Wavefunction, Inc. | 714-955-2120 <> 955-2118(fax)| | huang@wavefun.com | Web: http://www.wavefun.com | +---------------------------------------------------------------+ From mn1@helix.nih.gov Tue Dec 16 21:40:48 1997 Received: from helix.nih.gov for mn1@helix.nih.gov by www.ccl.net (8.8.3/950822.1) id VAA01772; Tue, 16 Dec 1997 21:25:00 -0500 (EST) Received: (from mn1@localhost) by helix.nih.gov (8.8.5/8.8.5) id VAA17494; Tue, 16 Dec 1997 21:25:01 -0500 (EST) Date: Tue, 16 Dec 1997 21:25:01 -0500 (EST) From: "M. Nicklaus" Message-Id: <199712170225.VAA17494@helix.nih.gov> To: CHEMISTRY@www.ccl.net Subject: Compress/Uncompress/TAR for NT or MsW3.11 Cc: mn1@helix.nih.gov On Dec 16, 2:03am, John McKelvey wrote: > Can anyone point me to utilities for either W3.11 or WNT4.0 that > perform the equivalent of the Unix Compress/Uncompress and TAR > functionalities? There are many programs out there in the shareware domain that do Unix compress/uncompress, tar, gzip/gunzip, uuencode/uudecode etc. on DOS and/or W3.11 (and probably also on WNT4.0). For further pointers check out for example http://www.isjm.com/tst/tar.htm http://ftp.arnes.si/simtel.net/ If you peruse your favorite Web Search Engine with a search such as "(tar OR compress) AND (DOS OR Windows) AND shareware" you'll get many more links. Hope this helps. Marc ------------------------------------------------------------------------ Marc C. Nicklaus National Institutes of Health E-mail: mn1@helix.nih.gov Bldg 37, Rm 5B29 Phone: (301) 402-3111 BETHESDA, MD 20892-4255 USA Fax: (301) 496-5839 http://rex.nci.nih.gov/RESEARCH/basic/medchem/mcnbio.htm Laboratory of Medicinal Chemistry, National Cancer Institute, & Lab. of Structural Biology, Div. of Computer Research and Technology ------------------------------------------------------------------------