From cmerlot@cit.enscm.fr Fri Jan 31 05:19:59 1997 Received: from cit.enscm.fr for cmerlot@cit.enscm.fr by www.ccl.net (8.8.3/950822.1) id FAA06676; Fri, 31 Jan 1997 05:06:43 -0500 (EST) Received: from argent.enscm.fr by cit.enscm.fr (AIX 4.1/UCB 5.64/4.03) id AA13522; Fri, 31 Jan 1997 11:02:39 +0100 Sender: merlot@cit.enscm.fr Message-Id: <32F1C58C.6A0D@cit.enscm.fr> Date: Fri, 31 Jan 1997 11:12:28 +0100 From: Cedric Merlot X-Mailer: Mozilla 2.0 (X11; I; SunOS 5.5 sun4m) Mime-Version: 1.0 To: CHEMISTRY@www.ccl.net Cc: Puchta@GWUP.org, val@nmr1.ioc.ac.ru, Cedric merlot Subject: Summary DFT Programs Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hallo ! A week ago I asked for DFT Programs : There are the answers : - DeFT : .for free on ftp site of the CCL .contact A. St-Amant at U. of Ottawa - deMon .contact Dr. Salahub .available at the CNUSC .for further details contact Dr. Annick Goursot at annick@argent.enscm.fr (expert and very good teacher) - Gaussian (www.gaussian.com) very good : .$2K for academia, $20K for industry - PSGVB from Schroedinger, Inc (http://www.psgvb.com) .$4K for academia, $20K for industry .the fastest code > ab initio/DFT software package, PS-GVB. > > PS-GVB offers virtually every type of exchange and correlation functional > (e.g., LDA, gradient-corrections, and hybrid methods). The performance is > extremely good and yet is quite robust and reliable. > > Information regarding all aspects of PS-GVB is available on the Web at > http://www.psgvb.com > > The PS-GVB basic module includes HF, DFT, GVB-DFT, GVB, and GVB-RCI and is > capable of calculating optimized geometries, transition states, forces, > second derivatives, vibrational frequencies, polarizabilities, > hyperpolarizabilities, ESP charge fitting, multipole moments, and Mulliken > populations. The Basic module is required to run PS-GVB; all other modules > are optional. > > > LMP2 module includes local second-order Moller-Plesset correlation > treatments, which formally scale as N**3 versus N**5 for MP2. It > includes "local" local option wherein LMP2 can be selectively applied > to critical regions of a molecule (the rest treated at the HF level). > > Solvation module includes self-consistent reaction field method using the > solvent accessible surface as the dielectric boundary. Solvation methods may > be applied to all canonical methods (e.g., HF, DFT) and properties (e.g., > geometry optimizations, vibrational frequencies, polarizabilities) in PS-GVB. - try QCHEM - further details visit http://www.itc.univie.ac.at/%7Estephan/qc_packs.html Thanks a lot for the informations Bye -- Cedric Merlot cmerlot@cit.enscm.fr From alain.kessi@psi.ch Fri Jan 31 08:20:02 1997 Received: from psizi1.psi.ch for alain.kessi@psi.ch by www.ccl.net (8.8.3/950822.1) id IAA07592; Fri, 31 Jan 1997 08:07:37 -0500 (EST) Received: from localhost by psizi1.psi.ch (AIX 3.2/UCB 5.64/4.03) id AA06024; Fri, 31 Jan 1997 14:07:06 +0100 Sender: kessi@psizi1.psi.ch Message-Id: <32F1EE7A.41C6@psi.ch> Date: Fri, 31 Jan 1997 14:07:06 +0100 From: Alain Kessi Organization: Paul Scherrer Institut, Zuerich, Switzerland X-Mailer: Mozilla 3.0 (X11; I; AIX 2) Mime-Version: 1.0 To: Cedric Merlot Cc: CCL Computational Chemistry List Subject: Re: CCL:G:Summary DFT Programs References: <32F1C58C.6A0D@cit.enscm.fr> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Cedric Merlot wrote: > A week ago I asked for DFT Programs : In your list of DFT software packages, you're missing Dmol, available commercially from MSI (http://www.msi.com). The same code can do molecules/clusters or crystals. It should be among the faster codes, though I haven't recently done any comparisons. (Caveat: the writer of the present message has links to the developers of Dmol) -- Alain Kessi (alain.kessi@psi.ch), at Paul Scherrer Institut, Zurich ++++ stop the execution of Mumia Abu-Jamal ++++ ++++ if you agree copy these 3 sentences in your own sig ++++ ++++ see: http://www.xs4all.nl/~tank/spg-l/sigaction.htm ++++ From comartin@wicc.weizmann.ac.il Fri Jan 31 10:20:02 1997 Received: from wishful.weizmann.ac.il for comartin@wicc.weizmann.ac.il by www.ccl.net (8.8.3/950822.1) id JAA08856; Fri, 31 Jan 1997 09:53:20 -0500 (EST) Received: from winston.weizmann.ac.il (winston.weizmann.ac.il [132.76.57.114]) by wishful.weizmann.ac.il (8.6.5/8.6.5) with SMTP id PAA143608; Fri, 31 Jan 1997 15:49:37 +0200 Date: Fri, 31 Jan 1997 16:47:38 +0200 (IST) From: "Jan M.L. Martin" X-Sender: comartin@winston.weizmann.ac.il To: Stefan Fau cc: chemistry@www.ccl.net Subject: Re: CCL:Mulliken population analysis In-Reply-To: <49A11067EA7@ps1515.chemie.uni-marburg.de> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 30 Jan 1997, Stefan Fau wrote: > Hi, > > there is another method of determining atomic charges, the NBO analysis of > Reed, Weinhold and coworkers. The results quite independent of the basis > set. Furthermore, the NBO analysis gives bond orders and the best Lewis > stucture for the molecule. The NLMO part gives information on > (hyper)conjugation. May I put in a vote for Atomic Polar Tensor charges (J. Cioslowski, JACS 111, 8333 (1989). For a fairly systematic comparison of basis set and electron correlation dependence of Mulliken, APT, NBO, and CHELP charges, see: F. De Proft, J. M. L. Martin, and P. Geerlings, ``On the performance of density functional methods for describing atomic populations, dipole moments and infrared intensities'' Chemical Physics Letters 250, 393--401 (1996). In a nutshell, Mulliken has the most severe basis set dependence but the weakest correlation dependence, while the opposite is true for APT. Furthermore, B3LYP APT charges are in excellent agreement with QCISD ones with the same basis set. In effect, B3LYP APT charges with a basis set of at least split-valence plus polarization quality will be close to converged. Topological (Bader) charges are furthermore considered in P. Geerlings, F. De Proft, and J. M. L. Martin, ``Density-Functional Theory Concepts and Techniques for Studying Molecular Charge Distributions and Related Properties'', in Density-Functional methods in chemistry (eds. J. Seminario and P. Politzer), Elsevier, 1996 Sincerely, Jan M.L. Martin ---------------------------------------------------------------------------- dr. Jan M.L. Martin Senior Lecturer, Computational Chemistry Department of Organic Chemistry/Kimmelman Building, Room 262 Weizmann Institute of Science/Rechovot 76100/ISRAEL FAX +972(8)9344142 Phone +972(8)9342533 E-mail comartin@wicc.weizmann.ac.il *** research group WWW home page http://theochem.weizmann.ac.il/ *** ---- kol ha-olam kulo gesher tzar me'od, v'ha-ikar lo l'hitfached k'lal ---- From trunec@elanor.sci.muni.cz Fri Jan 31 11:20:03 1997 Received: from elessar.ics.muni.cz for trunec@elanor.sci.muni.cz by www.ccl.net (8.8.3/950822.1) id LAA09361; Fri, 31 Jan 1997 11:14:33 -0500 (EST) Received: from elanor.sci.muni.cz (root@elanor.sci.muni.cz [147.251.64.1]) by elessar.ics.muni.cz (8.8.5/8.8.5) with ESMTP id RAA04103; Fri, 31 Jan 1997 17:10:40 +0100 (MET) Received: (from trunec@localhost) by elanor.sci.muni.cz (8.7.5/8.7.1) id RAA18287; Fri, 31 Jan 1997 17:14:24 +0100 (MET) From: Trunec Message-Id: <199701311614.RAA18287@elanor.sci.muni.cz> Subject: reactions in water To: chemistry@www.ccl.net Date: Fri, 31 Jan 1997 17:14:23 +0100 (MET) Cc: trunec@physics.muni.cz X-Mailer: ELM [version 2.4 PL23] Content-Type: text Dear CCLers, we study eletrical discharges in the liquid water. We would like to develop a numerical model of chemical reactions occuring in the discharge. For this model we need to know what reactions can occur between the neutrals, radicals and ions, which are present in the discharge, what are the rate coefficients of these reactions and what are the mobilities of the ions in the electric field. Any help will greatly appreciated. Yours, David Trunec Dr. David Trunec Department of Physical Electronics Faculty of Science Masaryk University Kotlarska 2, 611 37 Brno Czech Republic e-mail trunec@sci.muni.cz From huang@nissan.wavefun.com Fri Jan 31 11:34:09 1997 Received: from volvo.wavefun.com for huang@nissan.wavefun.com by www.ccl.net (8.8.3/950822.1) id LAA09319; Fri, 31 Jan 1997 11:11:55 -0500 (EST) Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for chemistry@www.ccl.net id AA14386; Fri, 31 Jan 97 08:13:09 -0800 Received: from nissan.wavefun.com(198.147.95.2) by volvo.wavefun.com via smap (V1.3) id sma014384; Fri Jan 31 08:13:05 1997 Received: by nissan.wavefun.com (931110.SGI/940406.SGI.AUTO) for @volvo.wavefun.com:chemistry@www.ccl.net id AA16693; Fri, 31 Jan 97 08:11:55 -0800 From: "Wayne Huang" Message-Id: <9701310811.ZM16691@nissan.wavefun.com> Date: Fri, 31 Jan 1997 08:11:47 -0800 In-Reply-To: Alain Kessi "CCL:Summary DFT Programs" (Jan 31, 2:07pm) References: <32F1C58C.6A0D@cit.enscm.fr> <32F1EE7A.41C6@psi.ch> Reply-To: huang@wavefun.com X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: Alain Kessi , Cedric Merlot Subject: Re: CCL:Summary DFT Programs Cc: CCL Computational Chemistry List Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Jan 31, 2:07pm, Alain Kessi wrote: > Subject: CCL:Summary DFT Programs > Cedric Merlot wrote: > > A week ago I asked for DFT Programs : > > In your list of DFT software packages, you're missing Dmol, available > commercially from MSI (http://www.msi.com). The same code can do > molecules/clusters or crystals. It should be among the faster codes, > though I haven't recently done any comparisons. > > (Caveat: the writer of the present message has links to the developers > of Dmol) > > -- Alain Kessi (alain.kessi@psi.ch), at Paul Scherrer Institut, Zurich > ++++ stop the execution of Mumia Abu-Jamal ++++ > ++++ if you agree copy these 3 sentences in your own sig ++++ > ++++ see: http://www.xs4all.nl/~tank/spg-l/sigaction.htm ++++ > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: alain.kessi@psi.ch > -- Original Sender From: Address: alain.kessi@psi.ch > 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 > >-- End of excerpt from Alain Kessi Add to the long list of available DFT codes. Spartan also has DFT module in our current 4.x version and enhanced version (to be released). We are also preparing a book to provide practical guide to DFT modeling, both local and non-local methods. For more information, contact support@wavefun.com. --Wayne -- +---------------------------------------------------------------+ | Wayne Huang, Ph.D. | 18401 Von Karman, Suite 370 | | Computational Chemist | Irvine, California 92612 | | Wavefunction, Inc. | 714-955-2120 <> 955-2118(fax)| | huang@wavefun.com | Web: http://www.wavefun.com | +---------------------------------------------------------------+ From weiss@structchem.uni-essen.de Fri Jan 31 13:20:05 1997 Received: from gaby.structchem.uni-essen.de for weiss@structchem.uni-essen.de by www.ccl.net (8.8.3/950822.1) id MAA10284; Fri, 31 Jan 1997 12:59:10 -0500 (EST) Received: from Maniac.structchem.uni-essen.de by gaby.structchem.uni-essen.de via ESMTP (940816.SGI.8.6.9/930416.SGI) for <@gaby.structchem.uni-essen.de:chemistry@www.ccl.net> id SAA18437; Fri, 31 Jan 1997 18:58:28 +0100 Received: by Maniac.structchem.uni-essen.de (940816.SGI.8.6.9/930416.SGI) for chemistry@www.ccl.net. id SAA05964; Fri, 31 Jan 1997 18:59:09 +0100 From: "Hans-Christoph Weiss" Message-Id: <9701311859.ZM5962@Maniac.structchem.uni-essen.de> Date: Fri, 31 Jan 1997 18:59:08 +0100 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: CCL: intermolecular interaction energies Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dears Netters, Based on X-ray data, I'm interested in intermolecular interaction energies in order to rationalize specific packing effects. Therefore, I'm very grateful for any hint to research activities, programs and (review) articles. It is intended to study the contribution of various types of interactions. Is there anyone out there who can contribute to this question since it is essential for my Ph.D. studies. I will post the summary to the CCL. Please send answers directly to weiss@structchem.uni-essen.de Thanks in advance From luca@lcfs.chim.unifi.it Fri Jan 31 14:20:05 1997 Received: from cit.enscm.fr for luca@lcfs.chim.unifi.it by www.ccl.net (8.8.3/950822.1) id NAA10648; Fri, 31 Jan 1997 13:29:48 -0500 (EST) Received: from palladium.enscm.fr by cit.enscm.fr (AIX 4.1/UCB 5.64/4.03) id AA14684; Fri, 31 Jan 1997 19:27:15 +0100 Received: from uranium (uranium [193.52.207.118]) by palladium.enscm.fr (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id TAA00376 for ; Fri, 31 Jan 1997 19:35:59 +0100 Sender: root@lcfs.chim.unifi.it Message-Id: <32F23C11.6FEA67F5@lcfs.chim.unifi.it> Date: Fri, 31 Jan 1997 19:38:09 +0100 From: Luca Pedocchi Organization: Department of Chemistry X-Mailer: Mozilla 3.01 (X11; I; Linux 2.0.0 i586) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: CCL:Summary DFT Programs Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit There is still another well-known code, Dgauss in the Unichem Package from CRAY, look at the page http://www.cray.com/apps/UNICHEM/links/Dgauss.html -- Dr. Luca Pedocchi Laboratorio di Chimica Fisica delle Interfasi via Cavour, 82 - 50129 Firenze - ITALY http://lcfs.chim.unifi.it/solid/pedocchi e-mail luca@lcfs.chim.unifi.it phone +39-55-2757793 fax +39-55-219802 Non esistono uomini cattivi, se sono cucinati bene (Stefano Benni)