From chemistry-request@www.ccl.net Wed Mar 10 06:50:12 1999 Received: from oxmail.ox.ac.uk (oxmail2.ox.ac.uk [163.1.2.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA10400 Wed, 10 Mar 1999 06:49:48 -0500 (EST) Received: from ermine.ox.ac.uk ([163.1.2.13]) by oxmail.ox.ac.uk with esmtp (Exim 2.10 #1) id 10KhUN-00027q-00 for chemistry@www.ccl.net; Wed, 10 Mar 1999 11:49:27 +0000 Received: from oums0010 (helo=localhost) by ermine.ox.ac.uk with local-smtp (Exim 2.12 #1) id 10KhUN-0007Fd-00 for chemistry@www.ccl.net; Wed, 10 Mar 1999 11:49:27 +0000 Date: Wed, 10 Mar 1999 11:49:27 +0000 (GMT) From: Andrew Horsfield Reply-To: Andrew Horsfield To: CCL mail list Subject: Non-radiative transitions Message-ID: I have just implemented the "fewest switches" algorithm of John Tully for carrying out non-adiabatic molecular dynamics in an LCAO code (which can use either tight binding or density functional theory). I plan to use this code to study non-radiative transitions in silicon. My first problem is to find some simple systems for which answers are already known in order to debug the code. Ideally I would like to use a hydrocarbon or silicon based system since I have reliable tight binding models for these. Does anyone know of calculated or experimental non-radiative transition rates for such systems? Best regards, Andrew +----------------------------------------------------+ Andrew Horsfield e-mail: horsfield@fecit.co.uk FECIT, 2 Longwalk Road, Stockley Park, Uxbridge, Middlesex UB11 1AB, United Kingdom. phone: +44-(0)181-606-4653 FAX: +44-(0)181-606-4422 +----------------------------------------------------+ From chemistry-request@www.ccl.net Tue Mar 16 03:04:07 1999 Received: from resu1.ulb.ac.be (resu1.ulb.ac.be [164.15.59.200]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA19300 Tue, 16 Mar 1999 03:04:06 -0500 (EST) Received: from mach.vub.ac.be (mach.ulb.ac.be [164.15.128.3]) by resu1.ulb.ac.be (8.8.8/3.12.0.ap (resu.test)) id JAA10267; Tue, 16 Mar 1999 09:02:45 +0100 (MET) for Received: from FRANK ([134.184.24.92]) by mach.vub.ac.be (8.8.5/%I%.1.ap (mach.test)) id JAA21075; Tue, 16 Mar 1999 09:04:05 +0100 (MET) for Received: by FRANK with Microsoft Mail id <01BE6F8C.18ADCAE0@FRANK>; Tue, 16 Mar 1999 09:05:11 +0100 Message-ID: <01BE6F8C.18ADCAE0@FRANK> From: Frank De Proft To: "'chemistry@www.ccl.net'" Subject: Quadrupole moment O2 Date: Tue, 16 Mar 1999 09:05:00 +0100 MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear CCL users, Can anyone point me to references containing the experimental electric quadrupole moment of O2 ? Thank you. Best regards, Frank De Proft Free University of Brussels Belgium From chemistry-request@www.ccl.net Sun Mar 14 04:20:48 1999 Received: from ns.tmsi.co.jp (ns.tmsi.co.jp [210.160.74.114]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id EAA03102 Sun, 14 Mar 1999 04:20:47 -0500 (EST) Received: from [192.168.10.19] by ns.tmsi.co.jp via ESMTP (950413.SGI.8.6.12/930416.SGI) id SAA06520; Sun, 14 Mar 1999 18:20:02 +0900 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Sender: goto@192.168.10.10 X-Mailer: Macintosh Eudora Pro Version 4.0.1Jr1 Message-Id: In-Reply-To: <36E8C6CD.EE78A475@tx.technion.ac.il> Date: Sun, 14 Mar 1999 18:19:17 +0900 To: Irena Efremenko From: Narushi Goto Subject: Re: CCL:ZINDO program Cc: CCL Computational Chemistry List , cermsge@techunix.technion.ac.il Dear Irene, At 9:48 AM +0200 99.3.12, Irena Efremenko wrote: > I would like to calculate reliable adsorption energies and optimized > geometries for small molecules on/in relatively large transition metal > clusters (50-100 atoms). My main interest is in adsorbent-induced > changes in metal skeleton. To my best knowledge the ZINDO program is the > best choice for such calculations. May somebody here point me out how > can I get it? Any suggestions on other semiempirical programs with > parametrization for transition metals will be appreciated, as well. ZINDO is one of our products, Cerius2 and InsightII. Please access to our web site to get information in detail; http://www.msi.com/solutions/products Best regards, Narushi ****************************************************************** Narushi A. Goto Senior Applications Scientist, Material Science Pre-sales Support Scientist, Asia Pacific Teijin Molecular Simulations Inc. 2-17-8 Nihonbashi Hamacho Chuo-ku, Tokyo 103-0007 JAPAN Phone: +81-3-3663-8616, 8617 FAX: +81-3-3663-8620 e-mail: goto@msi.com URL: http://www.tmsi.co.jp (Japanese), http://www.msi.com (English) ****************************************************************** From chemistry-request@www.ccl.net Sun Mar 14 09:02:28 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 JAA03614 Sun, 14 Mar 1999 09:02:23 -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 PAA20007; Sun, 14 Mar 1999 15:01:55 +0100 From: Jochen Kuepper Organization: Heinrich-Heine-Universitaet To: Steven.Creve@dsm-group.com, CHEMISTRY@www.ccl.net Subject: Re: CCL:CCL:G9x under IRIX 6.5 ? Date: Wed, 20 Apr 2135 21:16:21 +0100 X-Mailer: KMail [version 1.0.17] Content-Type: text/plain References: <"36E78D12.10DD.628C.000*Creve_Steven_SJR//RESEARCH/NL/400net/DSM"@MHS> MIME-Version: 1.0 Message-Id: <99031415015500.19957@bacchus.pc1.uni-duesseldorf.de> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by www.ccl.net id JAA03615 On Don, 11 Mär 1999 Steven.Creve@dsm-group.com wrote: >1) Is Gaussian9x (94 in particular) available under irix 6.5? >2) If not, has anyone ever tried to compile it under irix 6.5? g94 and g98 both run on our CS machine with IRIX 6.5.2. But it might be more of an compiler/library problem or even depend on the kind of machint as well. 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 15 03:21:49 1999 Received: from zzmkgtw.zzmk.unizh.ch (zzmkgtw.unizh.ch [130.60.67.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id DAA08137 Mon, 15 Mar 1999 03:21:48 -0500 (EST) Received: by zzmkgtw.zzmk.unizh.ch; (5.65v3.2/1.3/10May95) id AA19817; Mon, 15 Mar 1999 09:21:42 +0100 Message-Id: <3.0.3.32.19990315092642.006a0828@highdent> X-Sender: toukie@highdent (Unverified) X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.3 (32) Date: Mon, 15 Mar 1999 09:26:42 +0100 To: chemistry@www.ccl.net From: "Hr. Dr. S. Shapiro" Subject: Compendium of bound conformations Cc: toukie@zui.unizh.ch Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Colleagues; I am seekings articles/reviews documenting differences between experimentally-determined (or experimentally-inferred) conformations of "small" (i.e. non-macromolecular) substrates/ligands and their in vacuo counterparts calculated using molecular or quantum mechanics. If anyone has relevant citations, I'd appreciate your sharing those citations with me. Thanks in advance to all responders, S. Shapiro toukie@zui.unizh.ch From chemistry-request@www.ccl.net Mon Mar 15 10:59:40 1999 Received: from techunix.technion.ac.il (root@techunix.technion.ac.il [132.68.1.28]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA11627 Mon, 15 Mar 1999 10:59:37 -0500 (EST) Received: from tx.technion.ac.il (cedl09.technion.ac.il [132.68.80.95]) by techunix.technion.ac.il (8.9.1/8.8.5) with ESMTP id RAA02523; Mon, 15 Mar 1999 17:59:20 +0200 (IST) Message-ID: <36ED3912.CBBB0AFD@tx.technion.ac.il> Date: Mon, 15 Mar 1999 18:45:06 +0200 From: Irena Efremenko Organization: Department of Chemical Engineering, Technion - Israel Institute of Technology, Haifa 32000 X-Mailer: Mozilla 4.03 [en] (Win95; I) MIME-Version: 1.0 To: CCL Computational Chemistry List , cermsge@techunix.technion.ac.il, Kim Bolton , Timm Lankau Subject: ZINDO program-Summary Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, Few days ago I sent the following question to CCL: --------Original Message------------- I would like to calculate reliable adsorption energies and optimized geometries for small molecules on/in relatively large transition metal clusters (50-100 atoms). My main interest is in adsorbent-induced changes in metal skeleton. To my best knowledge the ZINDO program is the best choice for such calculations. May somebody here point me out how can I get it? Any suggestions on other semiempirical programs with parametrization for transition metals will be appreciated, as well. --------------------------------------------- Many thanks to all who responded. The main page of ZINDO program in Zerner's group is located at http://www.qtp.ufl.edu/zindo.html However, they do not distribute their program. It is available from Oxford Molecular Limited and MSI. Here are the specific answeres: --------------------------- #1 Zerner's Group at University of Florida: http://www.qtp.ufl.edu/zindo.html Chris Harwell --------------------------- #2 The web page > http://www.qtp.ufl.edu/zindo.html sends you to MSI. There are rumors ZINDO from MSI does not reproduce original Zerner's results in some cases. ZINDO/S was also implemented in Gaussian98. However, you need ZINDO/1 to get energies and geometries.. Hope this helps, Artem Artem Masunov ------------------------------ #3 ZINDO is available through one of our products, CAChe. You can find more information on our web site at: http://www.oxmol.co.uk/prods/cache/ CAChe can also includes interfaces to MOPAC, DGauss, and VAMP. Best regards, Rob --------------------------------------------------------------------- Dr Rob Williams Tel: (+44) 1865 784600 Deputy Engineering Manager Fax: (+44) 1865 784601 Oxford Molecular Limited E-mail: rwilliams@oxmol.co.uk ------------------------- #4 You might want to check out the CAChe program from Oxford Molecular Group (www.oxmol.com). CAChe has an interface with ZINDO. Hope this helps. Cikui Liang ------------------------------------- #5 ZINDO is one of our products, Cerius2 and InsightII. Please access to our web site to get information in detail; http://www.msi.com/solutions/products Best regards, Narushi ****************************************************************** Narushi A. Goto Senior Applications Scientist, Material Science Pre-sales Support Scientist, Asia Pacific Teijin Molecular Simulations Inc. 2-17-8 Nihonbashi Hamacho Chuo-ku, Tokyo 103-0007 JAPAN Phone: +81-3-3663-8616, 8617 FAX: +81-3-3663-8620 e-mail: goto@msi.com URL: http://www.tmsi.co.jp (Japanese), http://www.msi.com (English) ---------------------- #6 Firstly, ZINDO is only available from MSI as part of the Cerius2 program. This of course means it's going to be expensive. You could look at Prof. Zerner's homepage at the Quantum theory project, www.ufl.edu and go to the chemistry dept. On the other hand Mark Thompson's Arguslab uses an INDO/S procedure for calculating spectra. It is freely available for Win95 from www.seanet.com/~mthompson The program doesn't allow for geometry optimisations of transition metals. However, MT informed me that he might implement Thiel's MNDO procedure for transition metals. regards Michael Mr. Michael Nolan Materials Modelling Section, Advanced Materials and Technologies Group National Microelectronics Research Centre Lee Maltings, Prospect Row Cork IRELAND mail: mnolan@nmrc.ucc.ie -------------------------- #7 I know of two ways to get ZINDO, first there is the one on MSI (Cerius). That's the one programmed by M Zerner, and is being distributed by MSI under licence agreement - this means that it is not free anymore. The other possibility is to by Hyperchem, which includes a version of ZINDO as well. However this is a version written based on the articles that M Zerner wrote concerning his version of ZINDO. This is a lot cheaper a product than the first one. Greetings. Serge Kwasniewski ------------------------ #8 The recent version of Prof. Mike Zerner's ZINDO program is now available in the Cerius2 environment from Molecular Simulations Inc. More information can be found at http://www.msi.com/solutions/products/cerius2/modules/zindo.html Regards, Noppawan Tanpipat Noppawan Tanpipat --------------------------- #9 I just called to Ajith Perera at QTP by some other ocasion and he spoke with Mike Zerner (author of ZINDO) regarding geometry optimization. Mike told that you may get reasonable geometry with this method but it is primary designed (parametrized) for spectra calculations. He advised to use DFT for optimization. You could probably break your cluster to pieces and get reasonable bond lengths first for smaller parts if you can not optimize the whole thing with DFT. As far as I know ZINDO belongs to MSI, but you may check with Zerner, if this is the only way you can get it. Best wishes, Anatoli Anatoli Korkin ------------------------------ Other semiempirical programs parametrized for heavy metals: ------------------------------ #1 Several years ago I obtained the program GEOMOS from Dr. Richard Counts at the Quntum Chemistry Program Exchange (QCPE). I don't have his address and phone number handy but if you ask the CCL group someone is bound to reply, perhaps Richard himself. There may be better versions out now, but GEOMOS had almost all of the transition metals. Hope you are successful. Pat Hogue Materials and Processes Engineering Honeywell Satellite Systems Operation Glendale, AZ 85308 (602) 561-3748 --------------------------- #2 For ground state calculations you can try mndo-d, which is parametrized for a lot of metals. It is part of CambridgeSofts CHEM3D package as well as MOPAC97. Deepak. Deepak Singh ----------------------------------- #3 there is several semiempirical programs parametrized for transition metals SPARTAN PC Plus, Chem3D Utra Hyperchem, unfortunately all of them are commercial. Robert Ponec Institute of Chemical Process Fundamentals Czech Academy of Sciences Prague 6, Suchdol 2 165 02 Czech Republic fax: 420 2 20920661 tel:420 2 20390271 email: rponec@icpf.cas.cz ------------------------------ #4 Take a look at ArgusLab 1.0 for W95/NT. It is free and does what you want. Kind regards, Alexander Klinsky "Alexander Klinsky" ----------------------------------- #5 I have a free program that does absorption spectra using INDO/s (the same method in ZINDO). It runs on Windows 95/NT with a pretty nice GUI. http://www.seanet.com/~mthompson/ArgusLab/index.htm Mark "Mark Thompson" ----------------------------- #6 Other option for calculation of geometries and energies of large molecules is PM3 tm. In my experience, this method furnishes good results of geometry of transition metal compounds. Hope this help you, Sergio PM3tm is only found in Spartan. Tomorrow I send you a mail with the elements that are present in this method. For your problem I recomend PM3 tm for optimization of geometry and INDO 1/S for electronic spectra calculations. In my experience is the best combination for transition metal complexes or larger systems. If you are interested, I can make some tests for you. Best regards, Sergio Sergio Emanuel Gelembeck ---------------------------------------- And finally, an important comment: ------------------------------------------ #1 I'm afraid that ZINDO and other semiempirical schemes are not a good choice to study the chemisorption at transition metal clusters. There is a lot of pitfalls in such an approach and some predictions may by wrong even qualitatively ! It's another story to explain why it's so. I've got feeling (and experience) that ZINDO does work only for 'large' complexes with one d-metal. I would suggest to perform just ab initio SCF culculations employing a basis set for s- and p- valence electrons of transition metal atoms. In this case d-electrons of a metal cluster (together with core shells) should be included to a ECP. Sincerely yours, R. Nazmutdinov Professor of Chemistry Kazan State Technological University Russia --------------------------------------- Again, many thanks for your help. Any additional suggestions and comments will be appreciated. Irena From chemistry-request@www.ccl.net Tue Mar 16 15:59:44 1999 Received: from email.nist.gov (email.nist.gov [129.6.2.7]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA29388 Tue, 16 Mar 1999 15:59:43 -0500 (EST) Received: from feldmann.nist.gov (feldmann.nist.gov [129.6.178.78]) by email.nist.gov (8.9.1/8.9.1) with ESMTP id PAA28898; Tue, 16 Mar 1999 15:59:17 -0500 (EST) Received: from localhost (chem@localhost) by feldmann.nist.gov (8.8.8+Sun/8.8.8) with SMTP id PAA20697; Tue, 16 Mar 1999 15:49:39 -0500 (EST) Date: Tue, 16 Mar 1999 15:49:39 -0500 (EST) From: Steve Heller Reply-To: Steve Heller To: lists , amber@cgl.ucsf.edu, APPLSPEC@uga.cc.uga.edu, cache@pacificu.edu, CHEMCHAT@UAFSYSB.UARK.EDU, CHEME-L@ULKYVM.LOUISVILLE.EDU, CHEMED-L@atlantis.uwf.edu, CHEMIG@LIST.NIH.GOV, CHEMISTRY@www.ccl.net, CHMINF-L@LISTSERV.INDIANA.EDU, ICS-L@UMDD.UMD.EDU, isisforum-l@mdli.com, ISOGEOCHEM@LIST.UVM.EDU, listproc@msi.com, listserver@ic.ac.uk cc: srheller@nist.gov Subject: ChemInt'99 - Web Abstract Submission Form Now Operational Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII This note is to announce that web Abstract Submission form is now operational for the Chemistry and the Internet (ChemInt'99) meeting being held in at Georgetown University in Washington DC on September 25-27, 1999. The program of invited speakers and panel members of the 3 panel sessions is available on the meeting web site - www.chemint.org You are urged to look at the program and to consider submitting a poster paper to the meeting. A number of poster papers will be selected for oral presentation at the meeting. The main lecturers for the meeting will be: Alan Arnold, University College (UNSW) Steven Bachrach, Northern Illinois University Robert Bovenschulte, ACS Stephen Boyer, IBM Karl Harrison, Oxford University Clemens Jochum, Deutsche Bank Gary Mallard, NIST Tom Pierce, Rohm & Haas Jerome Reichman, Vanderbilt Achim Zielesny, Bayer AG Steven S. Zumdahl, University of Illinois at Urbana-Champaign The (current) corporate sponsors for the meeting are: ChemWeb and the Internet Journal of Chemistry Technical Sponsors are: ACS CINF Division ACS COMP Division The Chemical Structure Association (CSA) Georgetown University - Department of Chemistry International Union of Pure and Applied Chemistry (IUPAC) (pending) Japan Association for International Chemical Information (JAICI) Special Libraries Association (SLA) Chemistry Division Royal Society of Chemistry (RSC) Steve Heller Steve Heller, Guest Researcher NIST/SRD, Mail Stop: 820/113 820 Diamond Avenue, Room 101 Gaithersburg, MD 20899-2310 USA E-mail: chem@feldmann.nist.gov From chemistry-request@www.ccl.net Tue Mar 16 21:05:05 1999 Received: from mx.seanet.com (dns2.seanet.com [199.181.164.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id VAA01117 Tue, 16 Mar 1999 21:05:05 -0500 (EST) Received: from biggeek (ab14.dialup.seanet.com [207.12.134.14]) by mx.seanet.com (8.8.8/Seanet-8.7.3) with SMTP id SAA06828; Tue, 16 Mar 1999 18:05:02 -0800 (PST) Message-ID: <004a01be7019$e3fbb5d0$01808080@biggeek> From: "Mark A. Thompson" To: "Irena Efremenko" , "CCL Computational Chemistry List" Subject: Re: CCL:ZINDO program Date: Tue, 16 Mar 1999 17:59:25 -0800 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.5 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 A free version of INDO/s (the same method in ZINDO) is available at http://www.seanet.com/~mthompson/ArgusLab/index.htm It runs under Windows 95/98/NT 4.0 Mark Thompson > >At 09:48 AM 3/12/99 +0200, Irena Efremenko wrote: >>Dear CCLers, >> >>I would like to calculate reliable adsorption energies and optimized >>geometries for small molecules on/in relatively large transition metal >>clusters (50-100 atoms). My main interest is in adsorbent-induced >>changes in metal skeleton. To my best knowledge the ZINDO program is the >>best choice for such calculations. May somebody here point me out how >>can I get it? Any suggestions on other semiempirical programs with >>parametrization for transition metals will be appreciated, as well. >> >>Thanks in advance, >> >>Irena Efremenko >> >> From chemistry-request@www.ccl.net Tue Mar 16 23:27:31 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id XAA01621 Tue, 16 Mar 1999 23:27:30 -0500 (EST) Received: from copland.udel.edu (copland.udel.edu [128.175.13.92]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id XAA02407 for ; Tue, 16 Mar 1999 23:27:15 -0500 (EST) Received: from wotan.duch.udel.edu (wotan.duch.udel.edu [128.175.54.25]) by copland.udel.edu (8.8.8/8.8.8) with ESMTP id XAA28786 for <@copland.udel.edu:chemistry@ccl.net>; Tue, 16 Mar 1999 23:27:22 -0500 (EST) Received: from localhost (sbennett@localhost) by wotan.duch.udel.edu (980427.SGI.8.8.8/970903.SGI.AUTOCF) via ESMTP id XAA19040 for ; Tue, 16 Mar 1999 23:20:16 -0500 (EST) Date: Tue, 16 Mar 1999 23:20:16 -0500 From: Steve Bennett To: CCL Users Subject: Cacao Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII CCL, I am interested in using CACAO (or a reasonable alternative) under NT, Unix or the Macintosh. (The version of CACAO on the ccl site protests under NT). I was wondering a new version or source code were available anywhere. thanks in advance Steven D. Bennett University of Delaware Department of Chemistry 304A Drake Hall (302) 831-8720 sbennett@wotan.duch.udel.edu (302) 737-8485 http://udel.edu/~sbennett/ Nature, it seems, is the popular name for milliards and milliards and milliards of particles playing their infinite game of billiards and billiards and billiards. -- Piet Hein