From boufer@cennas.nhmfl.gov Thu Jan 15 00:15:06 1998 Received: from cennas.nhmfl.gov for boufer@cennas.nhmfl.gov by www.ccl.net (8.8.3/950822.1) id XAA09300; Wed, 14 Jan 1998 23:25:54 -0500 (EST) Received: from localhost (boufer@localhost) by cennas.nhmfl.gov (8.8.5/8.8.5) with SMTP id XAA25441 for ; Wed, 14 Jan 1998 23:25:55 -0500 (EST) Date: Wed, 14 Jan 1998 23:25:54 -0500 (EST) From: Ahmed Bouferguene X-Sender: boufer@cennas To: chemistry@www.ccl.net Subject: Robust SCF procedure within Gaussian Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Greetings all, I am trying to perform an SCF calculation on H2 after having modified the one-electron matrix V. My new matrix is approximately equivalent to that obtained when H2 is in presence of an external charge~(use of CHARGE keyword). My problem is, with this new matrix, the SCF is doing all sorts of things but the right one. Even when I've tried to use SCF=QC, it just broke down~!! Any hint would be appreciated. -- Ahmed Bouferguene From rlahana@syntem.eerie.fr Thu Jan 15 03:15:11 1998 Received: from syntem.eerie.fr for rlahana@syntem.eerie.fr by www.ccl.net (8.8.3/950822.1) id DAA10153; Thu, 15 Jan 1998 03:11:16 -0500 (EST) Received: from roger.eerie.fr by syntem.eerie.fr via SMTP (951211.SGI.8.6.12.PATCH1502/940406.SGI.AUTO) for id JAA23499; Thu, 15 Jan 1998 09:11:36 +0100 Date: Thu, 15 Jan 1998 09:11:36 +0100 Message-Id: <199801150811.JAA23499@syntem.eerie.fr> X-Sender: roger@syntem.eerie.fr Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: rlahana@syntem.eerie.fr (Roger Lahana) Subject: Re: CCL:Looking for Grid X-Mailer: Hi Antonello, Me again! You've certainly seen this info by Tom van Daelen at MSI (Hi, Tom). >Peter Goodford is at Oxford University and can be contacted at >peter@biop.ox.ac.uk . MSI will soon make available a free interface to the >GRID program in Cerius2. Two remarks: 1- the email mentioned above is Peter's email at his lab. The one I gave you is Peter's email for everything related to Grid, so you should definitely use: peter@goodford.demon.co.uk 2- Fair enough that Tom is speaking about a future interface to Grid in a product of his company but CCL is the right place to let you know that most other modelling packages have a free interface to Grid yet!!! In any case, the simplest thing to do is that you just contact Peter - he knows for sure which are all the products coming with an interface to Grid!! Ciao, Roger **************************************************************** Dr Roger Lahana Synt:em Development Director Parc Scientifique G.Besse Molecular Modeling 30000 Nimes email: rlahana@syntem.eerie.fr France Tel: +33 (0)466 048 666 Fax: +33 (0)466 048 667 **************************************************************** Discover New Drugs, Discover Synt:em **************************************************************** From mathieu@ripault.cea.fr Thu Jan 15 06:15:16 1998 Received: from nenuphar.saclay.cea.fr for mathieu@ripault.cea.fr by www.ccl.net (8.8.3/950822.1) id FAA10756; Thu, 15 Jan 1998 05:31:33 -0500 (EST) Received: from muguet.saclay.cea.fr (muguet.saclay.cea.fr [132.166.192.6]) by nenuphar.saclay.cea.fr (8.8.8/CEAnet-relay-4.0.3) with ESMTP id LAA13675 for ; Thu, 15 Jan 1998 11:31:12 +0100 (MET) Received: from cerbere.limeil.cea.fr (cerbere.bruyeres.cea.fr [132.165.76.1]) by muguet.saclay.cea.fr (8.8.8/CEAnet-relay-4.0.3) with SMTP id LAA09987 ; Thu, 15 Jan 1998 11:31:05 +0100 (MET) Received: by cerbere.limeil.cea.fr (CEANET-1.1+) id AA28791; Thu, 15 Jan 1998 10:37:30 +0100 Received: from indre.ripault.cea.fr(132.165.32.1) by cerbere via smap id sma028781; Thu Jan 15 10:36:58 1998 Received: from ripault.cea.fr (cher.ripault.cea.fr [132.165.32.3]) by ripault.cea.fr. (8.8.5/8.7.3) with ESMTP id KAA21041; Thu, 15 Jan 1998 10:37:07 +0100 Received: from cher.ripault.cea.fr (localhost [127.0.0.1]) by ripault.cea.fr (8.8.4/8.7.3) with SMTP id KAA01213; Thu, 15 Jan 1998 10:37:40 +0100 Sender: mathieu@ripault.cea.fr Message-Id: <34BDD8E3.232CBF29@ripault.cea.fr> Date: Thu, 15 Jan 1998 10:37:39 +0100 From: Didier MATHIEU Organization: CEA - Le Ripault X-Mailer: Mozilla 3.0 (X11; I; Linux 2.0.18 i586) Mime-Version: 1.0 To: chemistry@www.ccl.net Cc: Narushi Goto Subject: Qeq & others charge equilibration method References: <199801081304.WAA03543@mb101.infoweb.or.jp> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear colleagues I recently learned through this electronic list that the Qeq equilibration method of A.K. Rappe et al. is used by a commercial MSI product called WebLab 2.0. I currently need a very fast method to estimate the molecular electrostatic potential outside de Van der Waals surface, preferably avoiding QM calculations, and turn to empirical charge equilibrations methods. Finally I consider using the QEq scheme, but maybe I could benefit from the experience of some of us, especially if s.O. already studied MEP built from QEq charges ?? The modified PEOE scheme by the team of Sheraga is illustrated with the MEP of formamide, but it seems oriented to popypeptides ? ... On the other hand, as mentionned in the original paper in J.Phys.Chem. the QEq charges might in principle be used to estimated IR or Raman intensities. Did anybody test such an empirical scheme, or try to improve on this basis ? I am also interested in empirical (i.e. fast) simulations of IR & Raman spectra, but I don't know whether is is possible to get meaningful intensities without prohibitive ab initio calculations. Finally, I am interested in any information that could provide me with a feeling of what can be expected from the various empirical charge equilibration models (PEOE, FEOE, Qeq...) available so far, and to know more about all their other possible applications (as reactivity indices maybe ?) Thanks to all netters for the interesting information exchanged on CCL. Regards Narushi Goto wrote: > The partial atomic charges of a given molecules are calculated using > QEq (Charge equilibration method) based on this article. > A.K., Goddard, W.A., Charge Equilibration for Molecular Dynamics > Simulations, J. Phys. Chem., 95, 3358, 1991 At 4:04 PM 98.1.5, Hr. Dr. S. Shapiro wrote: > Dear Colleagues; > > Does anyone know how the partial atomic charges are calculated >using MSI's > WebLab 2.0? s it the Gasteiger-Marsili procedure, or is some other -- Didier MATHIEU CEA - Le Ripault, BP 16 37260 Monts (France) Tel. 33(0)2.47.34.41.85 From gustavo@hathi.chem.pitt.edu Thu Jan 15 14:15:21 1998 Received: from post-ofc04.srv.cis.pitt.edu for gustavo@hathi.chem.pitt.edu by www.ccl.net (8.8.3/950822.1) id OAA13193; Thu, 15 Jan 1998 14:10:52 -0500 (EST) Received: from hathi.chem.pitt.edu (hathi.chem.pitt.edu [136.142.109.10]) by post-ofc04.srv.cis.pitt.edu with SMTP (8.8.8/8.8.8/cispo-7.1.1.5) ID for <@smtp.pitt.edu:chemistry@www.ccl.net>; Thu, 15 Jan 1998 14:03:20 -0500 (EST) Received: by hathi.chem.pitt.edu (940816.SGI.8.6.9/920502.SGI.AUTO) id OAA04870; Thu, 15 Jan 1998 14:03:23 -0500 From: "Gustavo Moura" Message-Id: <9801151403.ZM4868@hathi.chem.pitt.edu> Date: Thu, 15 Jan 1998 14:03:20 -0500 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: Summary: Informations about Projected UHF Calculations Cc: gustavo@hathi.chem.pitt.edu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCL readers. last week I sent a message asking about programs for doing Projected UHF at ab-initio or semiempirical levels. Here is the summary of the answers that I have received. Thank you very much to everyone that answered. I am still looking for ab-initio programs for DOING PUHF. Sincerely yours, Gustavo L.C. Moura gustavo@hathi.chem.pitt.edu ------------------------------------------------------------------------------ The original message was: >Dear CCL readers, > I am looking for a program for doing Projected UHF at ab-initio or >semiempirical (INDO) levels. What I would like to obtain are properties, such >as electronic energies, total densities and spin densities, of the several >spin-eigenstates that can be projected from a symmetry-broken single-point UHF >calculation of the lowest spin-state of organic polyradicals. References about >algorithms for doing such calculations and/or about recent aplications of PUHF >to organic polyradicals are also welcome. > Thank you very much in advance. I will sumarize if there is interest. > Sincerely yours, > > Gustavo L.C. Moura > gustavo@hathi.chem.pitt.edu >From Jan Labanowski : >I hate to advertize my own papers, but the reason we did this was that >there was nothing of this kind around... > > >Ovchinnikov A.A., Bender C.F., >Labanowski J.K. -- A Simple Method of Removing Spin Contamination from >Unrestricted Kohn-Sham Density Functional Calculations. In: {¥em Recent >Developments and Applications of Modern Density Functional Theory. >(Theor. and Comput. Chem., vol. 4)¥/} >J.M. Seminario, (Ed.), pp. 359-388, Elsevier, Amsterdam, 1996. > >Ovchinnikov, A.A., >Labanowski J.K. -- Simple spin correction of unrestricted density-functional >calculation. {¥em Phys. Rev. A.} {¥bf 56}, 3946 (1996). > >Jan Labanowski >jkl@ccl.net >From Stavrev, Krassimir : >Gustavo: Dr. Zerner's ZINDO has PUHF as part of the program package. >I'm not sure this model has been implemented yet in the commercial >version of Zindo distributed by MSI (www.msi.com). For a recent >reference on PUHF, please see Cory, Stavrev and Zerner, Int. J. Quant. >Chem. 63(3), 781 (1997). Dr. Marshall Cory, QTP, Univ. Florida is a >real expert in PUHF, he'll probably be able to tell more about this. > >Regards, >Krassimir >--- >Krassimir Stavrev, PhD, Director of Scientific Support >Hypercube, Inc. Florida Science and Technology Park >1115 N.W. 4th Street Gainesville, Florida 32601 >Voice:(352) 371-7744/(800) 960-1871 Fax:(352) 371-3662 >From Marshall G. Cory : > Gustavo, > > Micheal Zerner's program package, ZINDO, has implemented within it > Harriman's method for spin projection of a single-determinant UHF > wavefunction. If you like you can contact him at zerner@qtp.ufl.edu > > References: > > J. E. Harriman, JCP 40, 2827 (1964) > > D.H. Phillips and J.C. Schug, JCP 61, 1031 (1974) > > These references and those contained within them should explain all. > > >M. Cory From genghis@darkwing.uoregon.edu Thu Jan 15 17:15:17 1998 Received: from darkwing.uoregon.edu for genghis@darkwing.uoregon.edu by www.ccl.net (8.8.3/950822.1) id QAA13942; Thu, 15 Jan 1998 16:37:06 -0500 (EST) Received: from localhost (genghis@localhost) by darkwing.uoregon.edu (8.8.8/8.8.8) with SMTP id NAA09133 for ; Thu, 15 Jan 1998 13:37:05 -0800 (PST) Date: Thu, 15 Jan 1998 13:37:04 -0800 (PST) From: "Dale A. Braden" To: cclpost Subject: DFT calcn of activation energies Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, Does anyone have a reference for the DFT calculation of the activation energy for loss of a ligand from an organometallic complex? I have such references for organic compounds, but not for organometallics. Best wishes, Dale Dale Braden Department of Chemistry University of Oregon Eugene, OR 97403-1253 genghis@darkwing.uoregon.edu