From jkl@ccl.net Tue Aug 22 01:50:06 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950810.1506) id BAA03988; Tue, 22 Aug 1995 01:38:41 -0400 Received: from schroeder.newcastle.edu.au for tony@schroeder.newcastle.edu.au by bedrock.ccl.net (8.6.10/930601.1506) id BAA15788; Tue, 22 Aug 1995 01:38:36 -0400 Received: by schroeder.newcastle.edu.au (AIX 3.2/UCB 5.64/4.03) id AA17329; Tue, 22 Aug 1995 15:34:03 GMT Date: Tue, 22 Aug 1995 15:34:03 +0000 (CUT) From: Tony Dyson To: Computational Chemistry List Subject: Solid-state calculations with MOPAC-93 Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I have recently started using MOPAC93 and am hoping to utilize its capability to model 2- and 3-d periodic systems. (Albeit with the k=0 approximation...) The details in the manual regarding setting up input files for such systems are fairly sketchy, and I was hoping someone out there may have an example input file I could have a look at. Specifically I would like to see an example involving a slab (2-d periodicity). I'll work it out eventually, but if I could get a head start at this stage it would be very helpful. Tony Dyson ================================================================ Mr. Anthony J. Dyson tony@schroeder.newcastle.edu.au Dept. of Physics phone: +49 21 5425 University of Newcastle fax: +49 21 6907 Callaghan, Australia, 2308 ================================================================ From hebant@ext.jussieu.fr Tue Aug 22 03:20:10 1995 Received: from shiva.jussieu.fr for hebant@ext.jussieu.fr by www.ccl.net (8.6.10/950810.1506) id DAA04934; Tue, 22 Aug 1995 03:13:05 -0400 Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.6.10/jtpda-5.1) with ESMTP id JAA09913 for ; Tue, 22 Aug 1995 09:12:42 +0200 Received: from [134.157.11.16] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Tue, 22 Aug 1995 09:12:39 +0200 X-Sender: hebant@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 22 Aug 1995 09:15:28 +0100 To: CHEMISTRY@www.ccl.net From: hebant@ext.jussieu.fr (Pascal HEBANT) Subject: Thanks for pseudopotential infos Thank you for your numerous and very useful answers... ***************************************************************************** Pascal HEBANT Laboratoire d'Electrochimie et de Chimie Analytique Ecole Nationale Superieure de Chimie de Paris 11 rue Pierre et Marie Curie 75005 Paris FRANCE tel: 33 (1) 44 27 66 94 fax: 33 (1) 44 27 67 50 e-mail hebant@ext.jussieu.fr Visitez notre serveur WWW : http://alcyone.enscp.jussieu.fr/ From Patrick.Bultinck@rug.ac.be Tue Aug 22 09:05:12 1995 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.6.10/950810.1506) id IAA07510; Tue, 22 Aug 1995 08:50:22 -0400 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA27839 (5.67b/IDA-1.5 for ); Tue, 22 Aug 1995 14:49:24 +0200 Received: by allserv.rug.ac.be (5.x/SMI-SVR4) id AA09962; Tue, 22 Aug 1995 14:49:21 +0200 Date: Tue, 22 Aug 1995 14:49:20 +0200 (MET DST) From: Patrick Bultinck To: CCL Subject: GVB and TCGMSG Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear, I am having trouble testing exam04 in parallelly connected workstations. The JOB goes perfectly with : Sequentially linked GAMESS on IBM RS/6000 320 Parallelly " " " " "" " " " " (1 proc on this one machine) Sequentially " " " " "" SUN SPARC 1000 Parallelly " " " " "" " " " " " (upto 4 procs on this one machine) Trouble starts with parallel execution with 1 proc on the RS6k and 1-4 on the SUN 8 processor box (rs6k "mother" machine), as well as with the SUN as mother machine. Things usually start to go wrong in the SCF procedure, messing up from iter +/- 10. Could you please help me find out the trouble ? Patrick From ALEX@nov.theochem.uni-hannover.de Tue Aug 22 09:35:14 1995 Received: from mgate.uni-hannover.de for ALEX@nov.theochem.uni-hannover.de by www.ccl.net (8.6.10/950810.1506) id JAA09250; Tue, 22 Aug 1995 09:25:35 -0400 Received: from nov.theochem.uni-hannover.de by mgate.uni-hannover.de with SMTP (PP); Tue, 22 Aug 1995 15:25:09 +0200 Received: from THEOCHEM/SpoolDir by nov.theochem.uni-hannover.de (Mercury 1.21); 22 Aug 95 15:18:28 MESZ (UTC+02:0 Received: from SpoolDir by THEOCHEM (Mercury 1.21); 22 Aug 95 15:18:17 MESZ (UTC+02:0 From: "Alexander V. Soudackov" Organization: Theoretische Chemie Uni Hannover To: chemistry@www.ccl.net Date: Tue, 22 Aug 1995 15:18:17 UTC+0200 Subject: Quadrupole splitting: Question Reply-to: alex@nov.theochem.uni-hannover.de Priority: normal X-mailer: Pegasus Mail for Windows (v2.01DE) Message-ID: Dear All! During the calculations of Moessbauer quadrupole splittings in Fe-complexes I have faced to the following problem. How should look the final formulae for /\Eq if we calculate the components of the Electric Field Gradient (EFG) tensor in units (1/a0**-3) (a0 is a Bohr radius)? The nuclear quadrupole moment, entering also in this formulae, is given in [barn]. The theoretical well known expression is /\Eq = (1/2)*e*Q*q*[1 + n**2/3]**(1/2) where e is the electron charge, Q is nuclear quadrupole moment, q=e*Vzz, Vzz - Z-component of the EFG tensor, n is a dimensionless assymetry parameter. Thus the question is: What factor should appear in this expression, if we use barns for Q and atomic units for EFG components? I would greately appreciate receiving the answers to this question. Thank you in advance, ========================================================================== Dr. Alexander V. Soudackov Tel: (0511) 762-5277 Theoretische Chemie Fax: (0511) 762-5939 Uni Hannover E-mail: alex@nov.theochem.uni-hannover.de Am Kleinen Felde 30 souda@ws2.theochem.uni-hannover.de 30167 Hannover souda@ws3.theochem.uni-hannover.de Deutschland nhcisou@rrzn-user.uni-hannover.de -------------------------------------------------------------------------- ========================================================================== From jkl@ccl.net Tue Aug 22 10:50:15 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950810.1506) id KAA10910; Tue, 22 Aug 1995 10:48:14 -0400 Received: from risc1.lrm.fi.cnr.it for thep@risc1.lrm.fi.cnr.it by bedrock.ccl.net (8.6.10/930601.1506) id KAA23593; Tue, 22 Aug 1995 10:48:09 -0400 Received: by risc1.lrm.fi.cnr.it (AIX 3.2/UCB 5.64/4.03) id AA22409; Tue, 22 Aug 1995 16:29:11 +0200 Date: Tue, 22 Aug 1995 16:29:11 +0200 From: thep@risc1.lrm.fi.cnr.it (Pornthep Sompornpisut) Message-Id: <9508221429.AA22409@risc1.lrm.fi.cnr.it> To: chemistry@ccl.net Subject: d-d transition energies of Fe(III) low spin Cc: water@gibbs.oit.unc.edu I will appreciate if anyone could give me the references where I can find the electronic spectra or E(sigma) and E(pi) of the low spin Fe(III) with the porpyrin complex. Yours sincerely Pornthep From WATOC96@vms.huji.ac.il Tue Aug 22 11:35:15 1995 Received: from VMS.HUJI.AC.IL for WATOC96@vms.huji.ac.il by www.ccl.net (8.6.10/950810.1506) id LAA12281; Tue, 22 Aug 1995 11:30:55 -0400 Received: by HUJIVMS (HUyMail-V7b); Tue, 22 Aug 95 18:31:02 +0200 Received: by HUJIVMS (HUyMail-V7b); Tue, 22 Aug 95 18:16:28 +0200 Date: Tue, 22 Aug 95 18:15 +0200 Message-id: <22080095181525@HUJIVMS> From: To: amber@cgl.ucsf.edu, anneal@chaco.com, c2-l@msi.com, cache@pacificu.edu, charmm-bbs@emperor.harvard.edu, chem-com@mailbase.ac.uk, watoc@ic.ac.uk, chemconf@umdd.umd.edu, chemistry@www.ccl.net, chem-mod@mailbase.ac.uk, hyperchem@hyper.com, isisforum-l@mdi.com, mmodinfo@uoft02.utoledo.edu, quanta-l@msi.com, pharm@dmu.ac.uk MIME-version: 1.0 Content-type: Text/plain; charset=US-ASCII Content-Transfer-Encoding: 7BIT Subject: WATOC96 WATOC '96 - CONFERENCE ANNOUNCEMENT WORLD ASSOCIATION OF THEORETICALLY ORIENTED CHEMISTS 4TH CONGRESS, JERUSALEM, ISRAEL, 7 - 12 JULY 1996 The purpose of the Fourth WATOC World Congress is to bring together scientists interested in the development of various theoretical methods, including molecular modeling, and their application to organic, inorganic, organometallic, biochemical, and biomedical problems. The WATOC Congress also is intended to attract experimentalists who may wish to employ computational methods in their research. Thirteen Plenary lectures, 40 invited talks and about 50 oral presentations, as well as two poster sessions, are scheduled. All presentations will be published in a special issue of the Journal of Molecular Structure (Theochem), as is the regular practice for all the plenary and invited lectures of WATOC conferences. About a third of the Congress will be dedicated to the development of theoretical methods, a third to applications in organic, inorganic, and organometallic chemistry, and a third will deal with biochemical/biomedicinal theory and applications. Plenary lectures will be delivered by the following distinguished scientists: T. Blundell, D. Cremer, W.F. van Gunsteren, K.N. Houk, P. Kollman, W. Kutzelnigg, K. Morokuma, J.A. Pople, H. Schwarz, S. Shaik, W. Thiel, F. Weinhold, and H. Weinstein. Invited speakers who already have agreed to participate include: D. Avnir, M.V. Basilevsky, W.T. Borden, T. Clark, D.S. Dudis, R. Elber, G. Frenking, J. Gauss, J. Gerrat, P.M.W. Gill, P.C. Hiberty, S. Hoz, A. Itai, U. Kaldor, M. Karni, W. Koch, D. Kost, P. Lam, J.P. Malrieu, K. Merz, K. Muller, S. Nagase, E. Osawa, A. Pross, P. Pyykko, L. Radom, G. Richards, H. Rzepa, A. Sali, J. Sauer, H.F. Schaefer, H.B. Schlegel, P.v.R. Schleyer, B. Schoichet, P. Schwerdtfeger, G. Scuseria, J. Skolnick, R. Sustmann, A. Warshel In addition to the scientific sessions, attractive social events are planned, as well as a program for accompanying persons. Pre- and post-conference tours of Israel (with possible inclusion of Jordan and Egypt) will be organized. Visas are guaranteed to all scientists who register. The Congress will take place at the Holiday Inn Crowne Plaza Hotel in Jerusalem which will be the most convenient location for the participants to stay. Several other hotels, located in the vicinity (within walking distance), are available at prices ranging from about $75 to $150 for a double room (including an Israeli, i.e., large breakfast, service charges and taxes -1995 prices). Prices for single occupancy are $70-$120 in the same hotels. A small number of rooms will be reserved in the student dormitories ($25 per room/night - with no breakfast included). Jerusalem may be reached easily from Ben-Gurion Airport near Tel-Aviv (ca. 45 min.). This is the regular airport for all international flights to Israel. Taxis offer excellent transportation from the airport to Jerusalem (about $45 for single, $10 for shared occupancy). Bus service is available as well for ca. $5. In order to receive circulars, we ask prospective participants to respond to this announcement by sending us their full names, address, tel. and fax numbers and e-mail address. Also, please indicate if you have access to World-Wide-Web (for future registration, hotel reservation, abstract transfer, etc purposes). For responses and/or further information, please contact: Prof. Amiram Goldblum, Chairman of WATOC '96 Tel. 972-2-758701, FAX: 972-2-410740 e-mail: watoc96@vms.huji.ac.il OR Prof. Yitzhak Apeloig, Program Chairman of WATOC '96 Tel. 972-4-293727, FAX: 972-4-233735 e-mail: chdean@techunix.technion.ac.il WATOC WWW server: http://www.ch.ic.ac.uk/watoc/ _______________________________________________________________ Amiram Goldblum Prof. of Pharmaceutical Chemistry Phone 972-2-758701 Hebrew University of Jerusalem FAX 972-2-410740 School of Pharmacy email amiram@vms.huji.ac.il Jerusalem 91120 ISRAEL ________________________________________________________________ From jkl@ccl.net Tue Aug 22 11:50:16 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950810.1506) id LAA12687; Tue, 22 Aug 1995 11:42:52 -0400 Received: from risc1.lrm.fi.cnr.it for thep@risc1.lrm.fi.cnr.it by bedrock.ccl.net (8.6.10/930601.1506) id LAA24680; Tue, 22 Aug 1995 11:42:48 -0400 Received: by risc1.lrm.fi.cnr.it (AIX 3.2/UCB 5.64/4.03) id AA15110; Tue, 22 Aug 1995 17:24:10 +0200 Date: Tue, 22 Aug 1995 17:24:10 +0200 From: thep@risc1.lrm.fi.cnr.it (Pornthep Sompornpisut) Message-Id: <9508221524.AA15110@risc1.lrm.fi.cnr.it> To: chemistry@ccl.net Subject: electronic spectra of low-spin FE(III) I tried to understand how the program work. First, I would like to compare the ligand field properties obtained from the program with the experimental data . I will appreciate if anyone could give me the references where I can find the electronic spectra or E(sigma) and E(pi) of the low spin Fe(III) with the porphyrin complex. Yours sincerely Pornthep From jkl@ccl.net Tue Aug 22 13:53:54 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id NAA15333; Tue, 22 Aug 1995 13:43:23 -0400 Received: from bilbo.chemi.muni.cz for marek@chemi.muni.cz by bedrock.ccl.net (8.6.10/950822.1) id NAA26921; Tue, 22 Aug 1995 13:42:39 -0400 Received: from [147.251.72.13] (rtg.chemi.muni.cz [147.251.72.13]) by bilbo.chemi.muni.cz (8.6.11/8.6.9) with SMTP id TAA08381; Tue, 22 Aug 1995 19:42:22 +0200 Date: Tue, 22 Aug 95 19:13:15 GMT From: "Jaromir Marek" Message-Id: <79658.marek@chemi.muni.cz> X-Minuet-Version: Minuet1.0_Beta_17X Reply-To: X-POPMail-Charset: English To: chemistry@ccl.net Subject: Raman activities from G92/G94 num. freq. job ? Dear colleagues, can You help me with G92/G94 keyword for calculation of Raman Activities in the numerical frequency job ? When I used something as > # TEST MP2/GEN 6D MAXDISK=120000000 PSEUDO=CARDS GEOM=CHECK GUESS=CHECK > SCF=DIRECT FREQ=NUMERICAL I got log file with empty values of Raman Activities and Depolarizations : > Harmonic frequencies (cm**-1), IR intensities (KM/Mole), > Raman scattering activities (A**4/AMU), Raman depolarization ratios, > reduced masses (AMU), force constants (mDyne/A) and normal coordinates: > 1 2 3 4 5 > ?A ?A ?A ?A ?A > Frequencies --- 67.7836 84.9395 115.3247 156.9026 171.0856 > Reduced masses --- 18.4107 18.5803 18.4665 17.1316 21.5967 > Force constants --- 0.0498 0.0790 0.1447 0.2485 0.3724 > IR Intensities --- 0.5154 0.5042 1.0379 2.2355 0.9021 > Raman Activities --- 0.0000 0.0000 0.0000 0.0000 0.0000 > Depolarizations --- 0.0000 0.0000 0.0000 0.0000 0.0000 > ... Thank You for any suggest. Best regards, Jaromir *********************************************************************** * * Jaromir MAREK * * marek@vm.ics.muni.cz * dept. of inorg. chemistry * faculty of science * Masaryk University Brno * Kotlarska (street) 2 * CZ 611 37 BRNO * Czech Republic From jkl@ccl.net Tue Aug 22 22:54:01 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id WAA22236; Tue, 22 Aug 1995 22:43:42 -0400 Received: from nogakubu.agr.kyushu-u.ac.jp for ahirasim@agr.kyushu-u.ac.jp by bedrock.ccl.net (8.6.10/950822.1) id WAA05369; Tue, 22 Aug 1995 22:43:36 -0400 Received: from [133.5.200.49] (pestic3.ach.agr.kyushu-u.ac.jp [133.5.200.49]) by nogakubu.agr.kyushu-u.ac.jp (8.6.9+2.4W/3.4Wbeta3) with SMTP id LAA16618 for ; Wed, 23 Aug 1995 11:44:41 +0900 Message-Id: <199508230244.LAA16618@nogakubu.agr.kyushu-u.ac.jp> Date: Wed, 23 Aug 1995 11:43:29 +0900 To: chemistry@ccl.net From: ahirasim@agr.kyushu-u.ac.jp (Akinori Hirashima) X-Sender: ahirasim@nogakubu.agr.kyushu-u.ac.jp Subject: CCL:Cambridge Crystallographic Data Centre MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Dear Netters: I need X-ray data of octopamine ligands for Ludi. Does anybody know how to access data base such as Cambridge Crystallographic Data Centre ? Thanks. ==================================== 平島　明法 (Akinori Hirashima)　　　　　　　　　　　　　　 九州大学農学部農芸科学科　　　 〒812-81　福岡市東区箱崎6-10-1　　　　　　　　　 Department of Agricultural Chemistry Kyushu University Fukuoka 812-81, Japan Phone: (+81)92 - 641 - 1101 ext. 6205　 Fax: (+81)92 - 632 - 1960 E-Mail: ahirasim@agr.kyushu-u.ac.jp =====================================