From analyt.chem.msu.su!pletnev@analyt.chem.msu.su Mon Apr 21 10:37:45 1997 Received: from mch.chem.msu.su for analyt.chem.msu.su!pletnev@analyt.chem.msu.su by www.ccl.net (8.8.3/950822.1) id KAA20681; Mon, 21 Apr 1997 10:11:14 -0400 (EDT) Received: from analyt.UUCP (uuanalyt@localhost) by mch.chem.msu.su (8.6.5/8.6.9) with UUCP id QAA06368 for CHEMISTRY@www.ccl.net; Mon, 21 Apr 1997 16:50:22 +0300 Received: by analyt.chem.msu.su (UUPC/@ v5.00, 25Nov92); Mon, 21 Apr 1997 17:46:49 +0400 To: CHEMISTRY@www.ccl.net Message-Id: Organization: Analytical Chem. Chair From: "Igor V. Pletnev" Date: Mon, 21 Apr 97 17:46:49 +0400 X-Mailer: BML [MS/DOS Beauty Mail v.1.36] Return-Receipt-To: pletnev@analyt.chem.msu.su Subject: Hard-sphere calculations program? Lines: 26 Dear all, Does anybody knows is there any program for hard-spheres calculations in public domain? My interest is in oligosaccharides but any general-purpose program that allows to keep residues fixed and vary some dihedrals with recalculation of VdW interactions, seems to be suitable. Quite surprizingly, we found nothing nor with CCL archives, neither with altavista, etc. Any help is kindly appreciated. I will summarize if there is considerable interest. Please respond directly to my E-mail address: pletnev@analyt.chem.msu.su Thank you, Igor --- Dr. Igor V. Pletnev Senior Research Scientist Chem.Dept., Lomonosov Moscow State Univ. pletnev@analyt.chem.msu.su From bergerd@bluffton.edu Mon Apr 21 14:37:47 1997 Received: from bc.bluffton.edu for bergerd@bluffton.edu by www.ccl.net (8.8.3/950822.1) id OAA22278; Mon, 21 Apr 1997 14:09:12 -0400 (EDT) Message-Id: <199704211809.OAA22278@www.ccl.net> Received: from [205.133.211.196] by bc.bluffton.edu (SMTPD32-3.02) id AD31187200B8; Mon, 21 Apr 1997 14:08:49 -0400 From: "Daniel J. Berger" To: "Simon Hogg" Cc: "Computational Chemistry List" Subject: Re: CCL:PM3 vs. AM1 for silanes, was: MM parameters for silicon Date: Mon, 21 Apr 1997 14:01:00 -0400 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1161 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Simon Hogg wrote, > Also, can anyone recommend AM1 or PM3 as more suitable for silanes? I can recommend PM3 over AM1 for silanes, in particular for silylenes, as long as one is after geometry rather than energies. Energetic results for silylenes (re. singlet-triplet gaps) are quite poor, but geometries are quite good. I did some calculations comparing MNDO, AM1 and PM3, for silylenes for which good-quality ab initio results were available, as part of my dissertation and PM3 consistently gave good geometric results. None of the three NDO methods I used gave good energetic results for silylenes. I expect that PM3 energies for fully-valent silanes should be rather better than PM3 energies of silylenes. Will you be in Waterloo, Ontario in late May? Daniel J. Berger | PH: (419) 358-3379 Bluffton College | FAX:(419) 358-3323 280 W. College Avenue | bergerd@bluffton.edu Bluffton OH 45817-1196 | http://cs.bluffton.edu/~berger/ ------------------------------------------------------- The greater and stronger a man is the more he would be inclined to prostrate himself before a periwinkle. -- G.K. Chesterton From eugenef@erols.com Mon Apr 21 17:37:51 1997 Received: from smtp2.erols.com for eugenef@erols.com by www.ccl.net (8.8.3/950822.1) id RAA23432; Mon, 21 Apr 1997 17:13:34 -0400 (EDT) Received: from SUNSHINE (trn-as1s01.erols.com [207.96.35.1]) by smtp2.erols.com (8.8.5/8.8.5) with SMTP id RAA24312; Mon, 21 Apr 1997 17:13:02 -0400 (EDT) Message-ID: <335C0224.14C3@erols.com> Date: Mon, 21 Apr 1997 17:11:16 -0700 From: "Eugene D. Fleischmann" Reply-To: eugenef@erols.com Organization: Q-Chem, Inc. X-Mailer: Mozilla 3.01 (Win95; I; 16bit) MIME-Version: 1.0 To: "Eduardo Chamorro J." CC: Computational Chemistry List Subject: Re: CCL:Inorganic Chemistry Software References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Eduardo Chamorro J. wrote: > > Hello everybody, > > I am interested in Software (comercial or free) for academic users > devoted mainly to Inorganic Chemistry. Thanks in advance for any > information about it. > > Regards, > E. E. Chamorro J. > > _____________________________________________________________________ > | Eduardo E. Chamorro J. | > | Estudiante Programa de Doctorado en Quimica. | > | Departamento de Quimica, Centro de Mecanica Cuantica Aplicada | > | Facultad de Ciencias. Universidad de Chile | > | Las Palmeras 3425. NuNoa. Santiago de Chile | > | | > | e-mail: echamorr@pregrado.ciencias.uchile.cl | > |_____________________________________________________________________| > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: echamorr@pregrado.ciencias.uchile.cl > -- Original Sender From: Address: echamorr@pregrado.ciencias.uchile.cl > 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 Dear Eduardo, While you did not specify the type of software nor the particular functionality that you desire, I might suggest that the Q-Chem quantum chemistry program may be what you seek. For additional program details, please surf to our website listed below. If I can be of any further assistance, please do not hesitate to write again. Sincerely, Eugene Fleischmann -- +-------------------------------------------------------------------+ | Eugene Fleischmann, Ph.D. URL: http://www.q-chem.com | | Director of Sales | | Q-Chem, Inc. Voice: (609) 896-3942 | | 317 Whipple St. FAX: (609) 896-1244 | | Pittsburgh, PA 15218 Email: gene@q-chem.com | +-------------------------------------------------------------------+ From tp@elptrs7.rug.ac.be Thu Apr 17 12:37:45 1997 Received: from elptrs7.rug.ac.be for tp@elptrs7.rug.ac.be by www.ccl.net (8.8.3/950822.1) id MAA22327; Thu, 17 Apr 1997 12:11:58 -0400 (EDT) Received: from localhost by elptrs7.rug.ac.be (AIX 4.1/UCB 5.64/4.03) id AA22944; Thu, 17 Apr 1997 18:11:25 +0200 Date: Thu, 17 Apr 1997 18:11:25 +0200 (DFT) From: "Park, Tae-Yun" To: Chemical Engineering List , Computational Chemistry List Subject: Modelling mailing list Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, Pardon me for this off-topic question: Anyone can inform me of the mailing list concerning any mathematical modeling which is very active like CCL? (e-mail address/how to subscribe etc...) Modeling concerning reaction kinetics on hetrogeneous catalyst would be prefered. Any information would be greatly appreciated. Thank you very much in advance. Sincerely, Park, TAE-YUN =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= State University of Ghent Laboratorium voor Petrochemische Techniek Krijgslaan 281, Blok S5 9000 Gent, Belgium TEL:+(32)-0(9)-264-4527 FAX:+(32)-0(9)-264-4999 e-mail: tp@elptrs7.rug.ac.be =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=