From chemistry-request@www.ccl.net Tue Mar 2 00:16:53 1999 Received: from empire.anu.edu.au (freki.anu.edu.au [150.203.193.230]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id AAA05954 Tue, 2 Mar 1999 00:16:50 -0500 (EST) Received: by empire.anu.edu.au via sendmail with stdio id (Debian Smail3.2.0.102) for CHEMISTRY@www.ccl.net; Tue, 2 Mar 1999 16:16:52 +1100 (EST) Date: Tue, 2 Mar 1999 16:16:51 +1100 From: Bill King To: CHEMISTRY@www.ccl.net Subject: Intrinsic C13 Isotope Effects for Decarboxylations Message-ID: <19990302161651.A6026@freki.anu.edu.au> Reply-To: Bill.King@anu.edu.au Mail-Followup-To: CHEMISTRY@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Mailer: Mutt 0.95.3i Dear CCLers, Could anyone provide me with a (or some) recent reference(s) that gives the range of intrinsic carbon isotope effects in decarboxylation reactions. I am most interested in beta-keto acids, but any general information would be useful. Thanks in advance Bill --- Bill King | email: Bill.King@anu.edu.au Division of Biochemistry and Molecular Biology| John Curtin School of Medical Research | phone: +61-2-6279-8303 PO Box 334 Canberra ACT 2601 | FAX: +61-2-6249-0415 From chemistry-request@www.ccl.net Tue Mar 2 04:23:44 1999 Received: from idun.phc.chalmers.se (idun.phc.chalmers.se [129.16.97.44]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA08123 Tue, 2 Mar 1999 04:23:43 -0500 (EST) Received: from fkrs2.phc.chalmers.se (fkrs2.phc.chalmers.se [129.16.97.48]) by idun.phc.chalmers.se (8.8.8/8.8.7) with ESMTP id KAA28429; Tue, 2 Mar 1999 10:23:41 +0100 Received: (from svedung@localhost) by fkrs2.phc.chalmers.se (8.8.8/8.8.8) id KAA13262; Tue, 2 Mar 1999 10:23:40 +0100 Date: Tue, 2 Mar 1999 10:23:38 +0100 (MET) From: Harald Svedung To: Anatoli Korkin cc: CCL Subject: Re: CCL:Lennard-Jones Parameters In-Reply-To: <36DB38B1.476B18CD@email.mot.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Anatoli, Have a look at the following papers: T. A. Hallgren, J. Am. Chem. Soc. 114 (1992) 7827. S. J. Weiner, P. A. Kollman, D. T. Nguyen, D. A. Case, J. Comp. Chem. 7 (1986) 230. Be aware that L-J potentials are generally quite hard in the repulsive region. We will in our next paper state that there is a need for systematic studies of hardness of interaction between atoms or molecules. In some applications, e.g. collisional energy transfer, interaction steepness is important. all the best :-) /Harald On Mon, 1 Mar 1999, Anatoli Korkin wrote: > Dear Colleagues, > > > Sorry, it is probably a text book question. Does anyone knows a good > complilation of Lennard-Jones parameters, delta and epsilon, and > paper(s)/review(s) of methods of their calculations. > > Thank you, > > Anatoli Korkin > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > -- Original Sender From: Address: r40757@email.mot.com > 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 > Harald Svedung (M.Sc.) phone: +46-31-7722816 Department of Chemistry fax: +46-31-167194 Physical Chemistry home phone: +46-31-240897, +46-709223206 Goeteborg University home e-mail: harald.svedung@svedung.pp.se SE-412 96 Goeteborg, Sweden www.che.chalmers.se/~svedung/ From chemistry-request@www.ccl.net Tue Mar 2 09:35:39 1999 Received: from bdh8.na.pg.com (bdh8.na.pg.com [192.44.184.137]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA09651 Tue, 2 Mar 1999 09:35:38 -0500 (EST) X-ExtMailInfo: laidig@pandora.na.pg.com pandora.na.pg.com [155.126.79.1] Received: from pandora.na.pg.com (pandora.na.pg.com [155.126.79.1]) by bdh8.na.pg.com (8.8.8/8.8.8) with ESMTP id JAA28981 for ; Tue, 2 Mar 1999 09:29:22 -0500 (EST) Received: from morpheus.na.pg.com (morpheus.na.pg.com [137.176.2.89]) by pandora.na.pg.com (8.8.8/8.8.8) with ESMTP id JAA24712 for <@pandora.na.pg.com:chemistry@www.ccl.net>; Tue, 2 Mar 1999 09:32:58 -0500 (EST) Received: from pg.com by morpheus.na.pg.com via ESMTP (980427.SGI.8.8.8/930416.SGI.AUTO) id JAA76212; Tue, 2 Mar 1999 09:37:39 -0500 (EST) Sender: laidig@pg.com Message-ID: <36DBF7B3.F2E98CBC@pg.com> Date: Tue, 02 Mar 1999 09:37:39 -0500 From: Bill Laidig X-Mailer: Mozilla 4.05C-SGI [en] (X11; I; IRIX64 6.5 IP28) MIME-Version: 1.0 To: chemistry@www.ccl.net, laidig@pg.com Subject: Basis Set Availability Question Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit All, I know this has been asked before, but I was unable to find a useful response in the archives: Are the IGLO basis sets (specifically sets II and III) available on the web or in an electronic form? On a related note are the "complete" set of Huzinaga basis sets (for example those from the book "Gaussian Basis Sets for Molecular Calculations" or from some of his early papers like Approx. Atomic Functions from 1971)? I've ordered this book, but need it faster than 4-6 weeks. Thanks, Bill -- ************************************************************************ * "Like jewels in a crown, the precious stones glittered in the * * queen's round metal hat." - Jack Handey * * * * Bill Laidig * * The Procter & Gamble Co. tel 513-627-2857 fax - 1233 * * Miami Valley Laboratories laidig@pg.com (preferred) * * P.O. Box 538707 laidig.wd@pg.com * * Cincinnati, OH 45253-8707 * ************************************************************************ From chemistry-request@www.ccl.net Tue Mar 2 10:08:47 1999 Received: from donkeykong.rs.itd.umich.edu (smtp@donkeykong.rs.itd.umich.edu [141.211.63.19]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA09960 Tue, 2 Mar 1999 10:08:46 -0500 (EST) Received: from battlezone.rs.itd.umich.edu (smtp@battlezone.rs.itd.umich.edu [141.211.63.96]) by donkeykong.rs.itd.umich.edu (8.8.8/4.3-mailhub) with ESMTP id KAA14827; Tue, 2 Mar 1999 10:08:47 -0500 (EST) Received: from localhost (brupalf@localhost) by battlezone.rs.itd.umich.edu (8.8.8/5.1-client) with ESMTP id KAA03668; Tue, 2 Mar 1999 10:08:47 -0500 (EST) Precedence: first-class Date: Tue, 2 Mar 1999 10:08:47 -0500 (EST) From: Bruce Allan Palfey X-Sender: brupalf@battlezone.rs.itd.umich.edu To: Bill King cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:Intrinsic C13 Isotope Effects for Decarboxylations In-Reply-To: <19990302161651.A6026@freki.anu.edu.au> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Bill Here are a few references that might be useful. Also, there probably is an article or two in Methods in Enzymology. Swanson T, Brooks HB, Osterman AL, O'Leary MH, Phillips MA Biochemistry 1998 37(42):14943-7 Schimerlik, M.I., Rife, J.E., and Cleland, W.W. (1975), Biochemistry 14, 5347 Hermes, J. D., Roeske, C. A., O'Leary, M. H., & Cleland, W. W. (1982) Biochemistry 21, 5106-5114 Edens WA, Urbauer JL, Cleland WW Biochemistry 1997 36(5):1141-7 Urbauer JL, Bradshaw DE, Cleland WW Biochemistry 1998 37(51):18026-31 On Tue, 2 Mar 1999, Bill King wrote: > > Dear CCLers, > > Could anyone provide me with a (or some) recent reference(s) that gives the > range of intrinsic carbon isotope effects in decarboxylation reactions. I am > most interested in beta-keto acids, but any general information would be > useful. > > Thanks in advance > Bill > > --- > Bill King | email: Bill.King@anu.edu.au > Division of Biochemistry and Molecular Biology| > John Curtin School of Medical Research | phone: +61-2-6279-8303 > PO Box 334 Canberra ACT 2601 | FAX: +61-2-6249-0415 From chemistry-request@www.ccl.net Tue Mar 2 11:49:46 1999 Received: from tigris.klte.hu (tigris.klte.hu [193.6.138.33]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id LAA02603 Tue, 2 Mar 1999 11:49:42 -0500 (EST) Message-Id: <199903021649.LAA02603@www.ccl.net> Received: from anti02 (anti02.chem.klte.hu) by tigris.klte.hu (MX V4.1 VAX) with SMTP; Tue, 02 Mar 1999 17:47:40 +0100 Comments: Authenticated sender is From: "Tamas Gunda" To: Christian Pilger Date: Tue, 2 Mar 1999 17:41:22 +1 MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7BIT Subject: Re: CCL:conformational search on ring systems CC: chemistry@www.ccl.net Priority: normal X-mailer: Pegasus Mail for Windows (v2.42a) > Dear CCL'ers, > > is anybody aware of a software package that has a conformational > search tool applicable to ring-systems ? > > Regards, > > Christian > Dear Christian, If you mean on "conformational search tool applicable to ring-systems" the calculation of ring-puckering data, distances from least-square planes, torsional angles in rings, different pyramidality indices of atoms, then have a look on Mol2mol at www.compuchem.com/mol2mol.htm best regards Tamas ************************************************************************ Dr Tamas E. Gunda phone: (+36-52) 316666-2479 Research Group of Antibiotics fax : (+36-52) 310936 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 http://www.klte.hu/~gundat H-4010 Debrecen Hungary ************************************************************************ From chemistry-request@www.ccl.net Tue Mar 2 11:55:43 1999 Received: from tigris.klte.hu (tigris.klte.hu [193.6.138.33]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id LAA02603 Tue, 2 Mar 1999 11:49:42 -0500 (EST) Message-Id: <199903021649.LAA02603@www.ccl.net> Received: from anti02 (anti02.chem.klte.hu) by tigris.klte.hu (MX V4.1 VAX) with SMTP; Tue, 02 Mar 1999 17:47:40 +0100 Comments: Authenticated sender is From: "Tamas Gunda" To: Christian Pilger Date: Tue, 2 Mar 1999 17:41:22 +1 MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7BIT Subject: Re: CCL:conformational search on ring systems CC: chemistry@www.ccl.net Priority: normal X-mailer: Pegasus Mail for Windows (v2.42a) > Dear CCL'ers, > > is anybody aware of a software package that has a conformational > search tool applicable to ring-systems ? > > Regards, > > Christian > Dear Christian, If you mean on "conformational search tool applicable to ring-systems" the calculation of ring-puckering data, distances from least-square planes, torsional angles in rings, different pyramidality indices of atoms, then have a look on Mol2mol at www.compuchem.com/mol2mol.htm best regards Tamas ************************************************************************ Dr Tamas E. Gunda phone: (+36-52) 316666-2479 Research Group of Antibiotics fax : (+36-52) 310936 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 http://www.klte.hu/~gundat H-4010 Debrecen Hungary ************************************************************************ From chemistry-request@www.ccl.net Tue Mar 2 11:56:35 1999 Received: from tigris.klte.hu (tigris.klte.hu [193.6.138.33]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id LAA02603 Tue, 2 Mar 1999 11:49:42 -0500 (EST) Message-Id: <199903021649.LAA02603@www.ccl.net> Received: from anti02 (anti02.chem.klte.hu) by tigris.klte.hu (MX V4.1 VAX) with SMTP; Tue, 02 Mar 1999 17:47:40 +0100 Comments: Authenticated sender is From: "Tamas Gunda" To: Christian Pilger Date: Tue, 2 Mar 1999 17:41:22 +1 MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7BIT Subject: Re: CCL:conformational search on ring systems CC: chemistry@www.ccl.net Priority: normal X-mailer: Pegasus Mail for Windows (v2.42a) > Dear CCL'ers, > > is anybody aware of a software package that has a conformational > search tool applicable to ring-systems ? > > Regards, > > Christian > Dear Christian, If you mean on "conformational search tool applicable to ring-systems" the calculation of ring-puckering data, distances from least-square planes, torsional angles in rings, different pyramidality indices of atoms, then have a look on Mol2mol at www.compuchem.com/mol2mol.htm best regards Tamas ************************************************************************ Dr Tamas E. Gunda phone: (+36-52) 316666-2479 Research Group of Antibiotics fax : (+36-52) 310936 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 http://www.klte.hu/~gundat H-4010 Debrecen Hungary ************************************************************************ From chemistry-request@www.ccl.net Mon Mar 1 04:25:05 1999 Received: from bacchus.pc1.uni-duesseldorf.de (root@bacchus.pc1.uni-duesseldorf.de [134.99.152.11]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA10149 Mon, 1 Mar 1999 04:24:54 -0500 (EST) Received: from bacchus.pc1.uni-duesseldorf.de (jochen@localhost [127.0.0.1]) by bacchus.pc1.uni-duesseldorf.de (8.8.7/8.8.7) with SMTP id KAA29300 for ; Mon, 1 Mar 1999 10:24:36 +0100 From: Jochen Kuepper Organization: Heinrich-Heine-Universitaet To: chemistry@www.ccl.net Subject: AMD K6 BLAS Date: Mon, 1 Mar 1999 10:23:14 +0100 X-Mailer: KMail [version 1.0.17] Content-Type: text/plain MIME-Version: 1.0 Message-Id: <99030110243502.26284@bacchus.pc1.uni-duesseldorf.de> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by www.ccl.net id EAA10154 Dear All, there are some Pentium optimized BLAS libraries for Linux/gcc on the net, but does anybody know one that is optimized for an AMD-K6 (also Linux/gcc) specifically ? Greetings, Jochen ----------------------------------------------------------------------- Jochen Küpper Heinrich-Heine-Universität Düsseldorf jochen@uni-duesseldorf.de Institut für Physikalische Chemie I Universitätsstr. 1, Geb 26.43 Raum 02.29 phone ++49-211-8113681 40225 Düsseldorf fax ++49-211-8115195 Germany http://www-public.rz.uni-duesseldorf.de/~jochen ----------------------------------------------------------------------- From chemistry-request@www.ccl.net Mon Mar 1 04:35:50 1999 Received: from bacchus.pc1.uni-duesseldorf.de (root@bacchus.pc1.uni-duesseldorf.de [134.99.152.11]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA10206 Mon, 1 Mar 1999 04:35:32 -0500 (EST) Received: from bacchus.pc1.uni-duesseldorf.de (jochen@localhost [127.0.0.1]) by bacchus.pc1.uni-duesseldorf.de (8.8.7/8.8.7) with SMTP id KAA29192; Mon, 1 Mar 1999 10:21:55 +0100 From: Jochen Kuepper Organization: Heinrich-Heine-Universitaet To: "Gregory A. Landrum" , chemistry@www.ccl.net Subject: benchmarking Date: Mon, 1 Mar 1999 10:18:46 +0100 X-Mailer: KMail [version 1.0.17] Content-Type: text/plain References: MIME-Version: 1.0 Message-Id: <99030110215501.26284@bacchus.pc1.uni-duesseldorf.de> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by www.ccl.net id EAA10207 On Don, 25 Feb 1999 Gregory A. Landrum wrote: >Normally I stay silent on these things, but this comment was just a bit >too indicative of general "benchmark abuse". Absolutely. >One more time, for good measure: >If you want reliable benchmarks of *hardware* performance, you must >compare the same programs on the different hardware. Actually there are still many things to worry about then: Compiler/Optimizer quality ! Math libraries !!! ... You really need to test the system in the configuration you will run it, otherwise there are just to many parameter to incorporate. Greetings, Jochen ----------------------------------------------------------------------- Jochen Küpper Heinrich-Heine-Universität Düsseldorf jochen@uni-duesseldorf.de Institut für Physikalische Chemie I Universitätsstr. 1, Geb 26.43 Raum 02.29 phone ++49-211-8113681 40225 Düsseldorf fax ++49-211-8115195 Germany http://www-public.rz.uni-duesseldorf.de/~jochen ----------------------------------------------------------------------- From chemistry-request@www.ccl.net Mon Mar 1 09:16:36 1999 Received: from ifi.unicamp.br (lua.ifi.unicamp.br [143.106.6.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA11934 Mon, 1 Mar 1999 09:16:34 -0500 (EST) Received: (from daemon@localhost) by ifi.unicamp.br (8.8.8/8.8.8) id LAA19401 for ; Mon, 1 Mar 1999 11:15:57 -0300 (BSC) Received: from nt-pos.ifi.unicamp.br(143.106.39.133), claiming to be "nt_pos" via SMTP by lua.ifi.unicamp.br, id smtpdaasDAa; Mon Mar 1 11:15:40 1999 Message-Id: <3.0.32.19990301111521.00925960@lua.ifi.unicamp.br> X-Sender: dasf@lua.ifi.unicamp.br X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Mon, 01 Mar 1999 11:15:30 -0300 To: CHEMISTRY@www.ccl.net From: "=?iso-8859-1?Q?=22Dem=E9trio_A._da_Silva_Filho=22?=" Subject: Freezing coordinates using PCGAMESS Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by www.ccl.net id JAA11935 Dear CCL readers, I'm trying to freeze onde dihedral angle using PC-GAMESS but I'm having problems. I tryed to use IFREEZ and IFZMAT but the program give me those error messages: 1)For: $ZMAT DLC=.T. IFZMAT(3)=12,11,9,8 FVALUE=60.000 $END $ LEGAL KEYWORDS FOR THIS GROUP ARE: IZMAT SIJ IJS DLC ERROR IN $ZMAT INPUT - ERROR 2)For: $STATPT NSTEP=500 opttol=0.0001 IFREEZ(3)=12,11,9,8 $END ****ERROR, YOU TRIED TO FREEZE INTERNAL COORDINATES WITHOUT DEFINING THE INTERNALS OBTAINING INITIAL HESSIAN, HESS=GUESS My $data is in ZMT coordinates style generated by Molden. Any hits will be appreciated ! Regards, Demétrio Filho _____________________________________ Demetrio A. da Silva Filho UNICAMP - IFGW Prédio D - Sala 17 CEP 13083-970 C.Postal 6165 Campinas - SP - Brasil _____________________________________ From chemistry-request@www.ccl.net Mon Mar 1 15:14:41 1999 Received: from dqo.fcq.unc.edu.ar (diego@dqo.fcq.unc.edu.ar [200.16.18.55]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA22735 Mon, 1 Mar 1999 15:14:34 -0500 (EST) Received: from localhost (diego@localhost) by dqo.fcq.unc.edu.ar (8.8.7/8.8.7) with ESMTP id OAA11305 for ; Mon, 1 Mar 1999 14:17:44 -0300 Date: Mon, 1 Mar 1999 14:17:44 -0300 (ART) From: "Diego S. Pedrosa" To: chemistry@www.ccl.net Subject: HELP with HyperChem MD!!!! (fwd) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL'ers: I'm an undergraduate student at the Universidad Nacional de Cordoba (Argentina), I'm almost at the end of my final work for the graduation and I'm haveing some trubles with my calculations: I'm trying to do Molecular Dinamics of a sesquiterpene with Hyper Chem (for Window$). My problem is that I need the "snapshots" of each step of the MD in separate ".hin" files, and I can't do that (can't save each structure in separate files), I'm kinda newbie with this MD calculations. I'll appreciate if anyone knows what can I do; I know Paolo Mencarelli wrote a "script" to do that in his paper: The Conformational Behavior of n-Pentane: A Molecular Mechanics and Molecular Dinamics Experiment, J. Chem. Ed., Vol 72, Num. 6, June 1995, pp 511. but he don't gave the code of that script. Thanks in advance... Diego. From chemistry-request@www.ccl.net Mon Mar 1 17:36:08 1999 Received: from Sun.Farlep.Net (Sun.Farlep.Net [208.244.48.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA03469 Mon, 1 Mar 1999 17:36:06 -0500 (EST) Organization: Farlep-Internet Received: from farlep.net (L16.Farlep.Net [208.244.48.176]) by Sun.Farlep.Net (8.9.1/8.9.1/Farlep-Mail-1.6) with ESMTP id AAA24205 for ; Tue, 2 Mar 1999 00:36:08 +0200 (EET) Message-ID: <36DB018E.D02CBD31@farlep.net> Date: Tue, 02 Mar 1999 00:07:26 +0300 From: "Victor E. Kuz'min" X-Mailer: Mozilla 4.5 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: CCL Subject: CCL:Drawings--->Stuctural file Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 8bit Dear Colleagues, Whether there is a software for conversion of a graphics image of molecular structure ( for example: *.gif, *.jpg, …. etc) in files such as *.mol, *.hin, *.pdb, ….? This is a peculiar kind of OCR for the structural formulas. It will enable for scanned drawings to get the structural file. Is it possible? I shall be grateful for any guidelines or tips. With best regards, VEK -- >____< >____< >____< >____< >____< >____< /|@\/@|\ /|@\/@|\ /|@\/@|\ /|@\/@|\ /|@\/@|\ /|@\/@|\ (\____/) (\____/) (\____/) (\____/) (\____/) (\____/) --"--"-------"--"-------"--"-------"--"-------"--"-------"--"---- Victor E. Kuz'min | National Academy of Science of Ukraine Head Scientist | A.V.Bogatsky Phys.- Chem. Institute Deputy Head of Department of Thermodynamics & Theoretical Chemistry 86 Lustdorfskaja doroga, 270080, Odessa, Ukraine Home: Office: 38(0482) 631389 38(0482) 225127 Fax 38(0482) 652012 victor@farlep.net vek@pci.farlep.net