From illien@chimie.univ-nantes.fr Fri Jan 30 04:08:41 1998 Received: from nasta2.sciences.univ-nantes.fr for illien@chimie.univ-nantes.fr by www.ccl.net (8.8.3/950822.1) id DAA25870; Fri, 30 Jan 1998 03:36:21 -0500 (EST) Received: from callisto.chimie.univ-nantes.fr (callisto.chimie.sciences.univ-nantes.fr [193.52.103.2]) by nasta2.sciences.univ-nantes.fr (8.8.5/8.8.5) with SMTP id JAA26936 for ; Fri, 30 Jan 1998 09:36:20 +0100 Received: from [193.52.103.103] (McSpectro1) by callisto.chimie.univ-nantes.fr, Fri, 30 Jan 98 09:21:26 +0100 Date: Fri, 30 Jan 98 09:21:25 +0100 Message-Id: <9801300821.AA04075@callisto.chimie.univ-nantes.fr> X-Sender: illien@193.52.103.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: illien@chimie.univ-nantes.fr (Bertrand Illien) Subject: polarisation potential Dear CCLers We are trying to compute polarization potential (PP) on CH3I molecule at a user defined distance between carbon atom and a positive charge (for example :3 Angstroms) at 6-31G* level. + CH3I /---------3-A--------/ Until now we are not able to calculate PP at a user defined distance with our programs or softwares. So we would like to know if someone has already run such a job ? and using which code ? I''ll Summarize. Bertrand ________________________________________________________________________ Bertrand ILLIEN Tel :(+33)(0)2 40 37 30 44 Laboratoire de Spectrochimie Fax :(+33)(0)2 40 74 50 00 Faculte des Sciences et Techniques, illien@chimie.univ-nantes.fr Universite de Nantes 2, rue de la Houssiniere BP 92208 44322 Nantes Cedex 3 FRANCE From caracas@mail.gem.ucl.ac.be Fri Jan 30 07:08:42 1998 Received: from pasteur.sc.ucl.ac.be for caracas@mail.gem.ucl.ac.be by www.ccl.net (8.8.3/950822.1) id GAA26234; Fri, 30 Jan 1998 06:09:54 -0500 (EST) Received: from ELONEX-C.gem.ucl.ac.be ([130.104.92.4]) by pasteur.sc.ucl.ac.be (5.x/SMI-SVR4) id AA08753; Fri, 30 Jan 1998 12:14:39 +0100 Message-Id: <3.0.1.32.19980130121007.0068b65c@mail.gem.ucl.ac.be> X-Sender: caracas@mail.gem.ucl.ac.be X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Fri, 30 Jan 1998 12:10:07 +0100 To: chemistry@www.ccl.net From: Razvan CARACAS Subject: Boron parameters Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear readers, I am trying to do some static lattice enrergy calculations for several borosilicates. I do not have found the B repulsion parameters. Can anyone help me? The interatomic potential I intend to use is: V(r)=qB*qO/r + A exp(-B/r)+C/r6, where the last 6 is exponent, and qB and qO are the caharge of B and O, r is the interatomic distance and A, B, C are the missing paramters. (I might make C=0.) Thank you in advance I will make a summary of the answers. Razvan Caracas Assistant, Universite Catholique de Louvain Faculte de Sciences Unite Geologie et Mineralogie, GEM batiment Mercator 3, place Louis Pasteur 1348 Louvain-la-Neuve Belgium e-mail: caracas@mail.gem.ucl.ac.be tel: 0032 10 47.28.55 fax: 0032 10 47.24.29 From churca@opium.q1.fcen.uba.ar Fri Jan 30 15:08:44 1998 Received: from opium.q1.fcen.uba.ar for churca@opium.q1.fcen.uba.ar by www.ccl.net (8.8.3/950822.1) id OAA28473; Fri, 30 Jan 1998 14:08:55 -0500 (EST) Received: from localhost (churca@localhost) by opium.q1.fcen.uba.ar (8.8.0/8.8.0) with SMTP id QAA16404 for ; Fri, 30 Jan 1998 16:08:02 -0300 Date: Fri, 30 Jan 1998 16:08:02 -0300 (ARST) From: Adrian Turjanski To: chemistry@www.ccl.net Subject: MM2 parameters Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello all, I would like to get information about MM2 parameters for a symmetric carbocyanine (an organic molecule, containing, C, H, N and O. It contains double and single C-C bonds and aromatic groups). I have seen a posting on the CCL list (april 1995), regarding MM2 parameters and I have tried to contact the person who answered, but without success. I will summarize the answers, Thank you very much, Pablo Rusjan rusjan@cnea.edu.ar From bruno@antas.agraria.uniss.it Fri Jan 30 18:08:47 1998 Received: from ssmain.uniss.it for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id RAA29213; Fri, 30 Jan 1998 17:33:57 -0500 (EST) Received: from antas.agraria.uniss.it by ssmain.uniss.it with SMTP (1.39.111.2/16.2) id AA217669496; Fri, 30 Jan 1998 23:31:36 +0100 Date: Fri, 30 Jan 1998 23:31:28 +0100 (NFT) From: "Dr. Bruno Manunza" To: Adrian Turjanski Cc: chemistry@www.ccl.net Subject: Re: CCL:MM2 parameters In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 30 Jan 1998, Adrian Turjanski wrote: > Hello all, > > I would like to get information about MM2 parameters for > a symmetric carbocyanine (an organic molecule, containing, C, H, N and O. > It contains double and single C-C bonds and aromatic groups). > > I have seen a posting on the CCL list (april 1995), > regarding MM2 parameters and I have tried to contact the person who > answered, but without success. > > I will summarize the answers, > > > Thank you very much, > > Pablo Rusjan > rusjan@cnea.edu.ar > Dear Pablo, You'll find links to MM2 and other FF parameters lists on our web page. You may have a look to: http://antas.agraria.uniss.it/molec_db.html Hope it helps Regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it From mitht@deom.chph.ras.ru Thu Jan 29 05:08:29 1998 Received: from deom.chph.ras.ru for mitht@deom.chph.ras.ru by www.ccl.net (8.8.3/950822.1) id EAA19751; Thu, 29 Jan 1998 04:48:14 -0500 (EST) Received: from localhost (root@localhost [127.0.0.1]) by deom.chph.ras.ru (8.8.3/8.8.3) with SMTP id MAA11511 for ; Thu, 29 Jan 1998 12:48:07 +0300 X-Authentication-Warning: deom.chph.ras.ru: root@localhost [127.0.0.1] didn't use HELO protocol Message-ID: <34D0EA51.2739@deom.chph.ras.ru> Date: Thu, 29 Jan 1998 12:45:05 -0800 From: platonov Organization: mitht X-Mailer: Mozilla 3.01Gold (Win16; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: G-tensor calculations. Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 7bit Status: RO Content-Length: 698 Dear collegues! Please let us know may GAUSSIAN perform G-TENSOR calculations for anion-radicals and if it is so what kind of keywords must I speci- fy in input file to do that? Thank you. Sincerely Yours D. Platonov. ------------------------------------------------------------------ | Dmitrii V. Platonov | | Moscow Lomonosov State Academy of Fine Chemical Technology. | | 117571, Moscow, Russia | | phone: (095)515-24-37 | | e-mail:MITHT@DEOM.CHPH.RAS.RU | ------------------------------------------------------------------ From armel@fluo.univ-lemans.fr Fri Jan 30 04:27:32 1998 Received: from aviion.univ-lemans.fr for armel@fluo.univ-lemans.fr by www.ccl.net (8.8.3/950822.1) id DAA25815; Fri, 30 Jan 1998 03:21:49 -0500 (EST) Received: from fluo.univ-lemans.fr by aviion.univ-lemans.fr (SMI-8.6/SMI-SVR4) id IAA09826; Fri, 30 Jan 1998 08:47:52 GMT Received: from pcb4122.univ-lemans.fr by fluo.univ-lemans.fr (AIX 3.2/UCB 5.64/4.03) id AA14739; Fri, 30 Jan 1998 08:23:31 +0100 Message-Id: <3.0.1.32.19980130084955.007aab50@fluo.univ-lemans.fr> X-Sender: armel@fluo.univ-lemans.fr (Unverified) X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Fri, 30 Jan 1998 08:49:55 +0100 To: lanig@organik.uni-erlangen.de From: Armel Le Bail Subject: Re: CCL:Zeolite coordinates Cc: CHEMISTRY@www.ccl.net In-Reply-To: References: <34D089E7.167E@organik.uni-erlangen.de> > within a project calculating the adsorption energy of small organic > molecules in zeolites, I need cartesian coordinates of a few zeolites > in various dimensions (to check the size dependence of the model). > Can somebody point me e.g. to a database of unit cells for zeolites > and useful software to convert such a cell into cartesian coordinates? > I searched already the CCDB and the Web with no luck. There is a demo version of the ICSD (Inorganic Crystal Structure Database) with full access to 4% of the data. There are 33 zeolites inside (courtesy of A. Hewat, ILL-Grenoble and ICSD) Go to the form : http://193.49.43.4/dif/icsd/icsdm.htm type anything as "username", type "zeolite" as "mineral name", remove the "for expert only" and click on "go". The more general entry is : http://193.49.43.4/dif/icsd/ Best wishes Armel Le Bail - Universite du Maine - Laboratoire des Fluorures CNRS UPRESA 6010 - Avenue O. Messiaen - 72085 Le Mans cedex 9 - France Web : http://fluo.univ-lemans.fr:8001/