From boufer@cennas.nhmfl.gov Sun Sep 7 14:22:40 1997 Received: from cennas.nhmfl.gov for boufer@cennas.nhmfl.gov by www.ccl.net (8.8.3/950822.1) id NAA28579; Sun, 7 Sep 1997 13:44:01 -0400 (EDT) Received: from localhost (boufer@localhost) by cennas.nhmfl.gov (8.8.5/8.8.5) with SMTP id NAA04377 for ; Sun, 7 Sep 1997 13:44:02 -0400 (EDT) Date: Sun, 7 Sep 1997 13:44:02 -0400 (EDT) From: Ahmed Bouferguene X-Sender: boufer@cennas To: chemistry@www.ccl.net Subject: Elliptic equations Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, Does anybody know a reference (paper, book, ...) dealing with elliptic partial differential equations in 3D. I will appreciate your help. Ahmed Bouferguene From jerickson@dowelanco.com Fri Sep 5 09:22:15 1997 Received: from elinet1.dowelanco.com for jerickson@dowelanco.com by www.ccl.net (8.8.3/950822.1) id IAA20221; Fri, 5 Sep 1997 08:44:37 -0400 (EDT) Received: by elinet1.dowelanco.com id AA15751 (InterLock SMTP Gateway 3.0 for chemistry@www.ccl.net); Fri, 5 Sep 1997 07:44:26 -0500 Received: by elinet1.dowelanco.com (Internal Mail Agent-1); Fri, 5 Sep 1997 07:44:26 -0500 Message-Id: From: "Erickson, Jon" To: "'Hr. Dr. S. Shapiro'" Cc: "'chemistry@www.ccl.net'" Subject: RE: MOPAC question Date: Fri, 5 Sep 1997 07:43:15 -0500 X-Mailer: Microsoft Exchange Server Internet Mail Connector Version 4.0.994.63 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit The easiest solution is to do the calculation in cartesian coordinates with the key work: XYZ Try the below dat file: (it worked with our version of MOPAC6) nointer ef precise polar xyz p-tolyl acetylene am1 calculation 0006 1.3981 0001 0.0000 0001 0.0000 0001 0000 0000 0000 0006 0.6991 0001 1.2108 0001 0.0000 0001 0000 0000 0000 0006 -0.6991 0001 1.2108 0001 0.0000 0001 0000 0000 0000 0006 -1.3981 0001 0.0000 0001 0.0000 0001 0000 0000 0000 0006 -0.6991 0001 -1.2108 0001 0.0000 0001 0000 0000 0000 0006 0.6991 0001 -1.2108 0001 0.0000 0001 0000 0000 0000 0006 2.8381 0001 0.0000 0001 0.0000 0001 0000 0000 0000 0001 1.2419 0001 2.1510 0001 0.0000 0001 0000 0000 0000 0001 -1.2419 0001 2.1510 0001 0.0000 0001 0000 0000 0000 0006 -2.9231 0001 0.0000 0001 0.0000 0001 0000 0000 0000 0001 -1.2419 0001 -2.1510 0001 0.0000 0001 0000 0000 0000 0001 1.2419 0001 -2.1510 0001 0.0000 0001 0000 0000 0000 0006 4.0421 0001 0.0000 0001 0.0000 0001 0000 0000 0000 0001 -3.2812 0001 -1.0401 0001 0.0000 0001 0000 0000 0000 0001 -3.2982 0001 0.5079 0001 0.9007 0001 0000 0000 0000 0001 -3.2982 0001 0.5079 0001 -0.9007 0001 0000 0000 0000 0001 5.0981 0001 0.0000 0001 0.0000 0001 0000 0000 0000 The other option is to put dummy atoms (XX) on the 2 acetylene carbons perpendicular to the triple bond and define the dihedrals of the terminal C and H as 90 degrees the dummies. Hope this helps. Jon Erickson DowElanco CAMD >---------- >From: Hr. Dr. S. Shapiro[SMTP:toukie@zui.unizh.ch] >Sent: Thursday, September 04, 1997 11:12 AM >To: chemistry@www.ccl.net >Subject: CCL:MOPAC question > > > >Dear Colleagues; > > I would like to do a MNDO optimisation for the molecule >p-tolylacetylene; however, when I run MOPAC 6.0 using the Z-matrix >for this molecule with the keywords "nointer ef precise polar", the >calculation aborts because MOPAC rejects structures that appear to >have too many atoms all in a straight line [e.g., the C(ar)-C#C-H atoms are >aligned at 180 degrees]. I understand that MOPAC _is_ able to run this >calculation if Cartesian coordinates are substituted for the MOPAC Z-matrix >in the input. However, I can't find any useful information about this >option in the MOPAC 6.0 manual (though I confess that I _may_ have >overlooked this information whilst going through my hard copy of the user's >manual). > > Therefore, I'd be grateful to anyone who can give me detailed advice about >how to run a MOPAC calculation for p-tolylacetylene, with or without >Cartesiabn coordinates as the input. If Cartesian coordinates _must_ be >used as the input, what special keywords do I need, and exactly how (for >example) should this Cartesian coordinate input be written? > > Thanks in advance to all responders. > >Sincerely, > >S. Shapiro >toukie@zui.unizh.ch > > > >--- >Administrivia: This message is automatically appended by the mail exploder: >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 >--- > > From st-amant@theory.chem.uottawa.ca Fri Sep 5 12:29:25 1997 Received: from theory.chem.uottawa.ca for st-amant@theory.chem.uottawa.ca by www.ccl.net (8.8.3/950822.1) id LAA21401; Fri, 5 Sep 1997 11:39:00 -0400 (EDT) Received: by theory.chem.uottawa.ca (AIX 3.2/UCB 5.64/4.03) id AA19440; Fri, 5 Sep 1997 11:37:51 -0400 Date: Fri, 5 Sep 1997 11:37:51 -0400 From: st-amant@theory.chem.uottawa.ca (Alain St-Amant) Message-Id: <9709051537.AA19440@theory.chem.uottawa.ca> To: bruno@antas.agraria.uniss.it, fparnold@balihai.uchicago.edu Subject: Re: CCL:DeFT and 3rd row elements. Cc: , Chemistry@antas.agraria.uniss.it, Computational@antas.agraria.uniss.it, List@antas.agraria.uniss.it > Concerning elements other than 2nd row atoms (Li-Ne) I've converted >the DGAUSS basis sets found in the CCL archive. DeFT seems to explicitly >need also the XC auxiliary basis set which misses in the DGAUSS or other >distributions. I've set the coefficients in the XC basis sets equal to >1/3 the ones of the density auxiliary basis set. I've done this after >inspecting the XC coefficients in the original DeFT basis set >distribution. It seemed an undeclared rule. After doing this I've found >that basis sets for most elements (others than Li-Ne) are archived at >ftp://ftp.caos.kun.nl/pub/misc/deft/ >The XC auxiliary bs are also given in this distribution and are as those >I computed. > So I'm curious to know how did you managed to get the XC aux. bs. Hi, At the time I released the current version, only the basis sets up to neon were published. Since then, Cray has released the entire DGAUSS basis sets. A future release of the code will come soon (I'm trying to improve the convergence of the SCF and geometry optimizations, and I've focussed on efficient parallelization). As always, it'll be freely distributed over the Net. You are right in cutting the exponents by a factor of three. Since the XC potential roughly goes as rho**(1/3), and the final results are really insensitive to the exact value of the exponents, this simple approach is more than adequate. > Concerning your second question, I know that the DeFT code >originated the DeMon code (or viceversa; it is not very well stated) >which is handled at Montpellier (France) and Montreal by Salahub and >coworkers (there is a web page at http://palladium.enscm.fr/ ). The methodology is similar, and the confusion might arise from the fact that I started and worked on deMon as a grad student up to the time it was purchased by Biosym. DeFT came afterwards, and is the result of work done in San Francisco and Ottawa. It has greatly reduced functionality w.r.t. to deMon, and DeFT has been more or less just a vehicle for testing out new algorithms and methodologies. Hopefully, the new release will be efficient enough to give the other existing DFT codes a serious run for their money. However, DeFT's current release is mainly for those who like to have the freedom to tinker around with source code and test out new ideas, without having to fork over big $$$ or sign 10 page contracts. Just like in the good old days..... Alain St-Amant From ccl@www.ccl.net Fri Sep 5 15:22:17 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id OAA22741; Fri, 5 Sep 1997 14:42:55 -0400 (EDT) Received: from admiral.umsl.edu for wwelsh@jinx.umsl.edu by bedrock.ccl.net (8.8.6/950822.1) id OAA22491; Fri, 5 Sep 1997 14:42:55 -0400 (EDT) Received: from chewwels.umsl.edu (chewwels.umsl.edu [134.124.105.177]) by admiral.umsl.edu (8.8.5/8.7.2) with SMTP id NAA18530 for ; Fri, 5 Sep 1997 13:42:55 -0500 (CDT) Message-Id: <3.0.1.32.19970905134144.00ba71bc@jinx.umsl.edu> X-Sender: wwelsh@jinx.umsl.edu X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Fri, 05 Sep 1997 13:41:44 -0600 To: chemistry@ccl.net From: William Welsh Subject: Structure of N2O anion Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Netters, I need to know the experimental structure of the N2O- anion. In an earlier CCL message, I mistakenly asked for the structure of N2O (i.e., the neutral molecule). Any relevant references to the literature would be greatly appreciated. Thanks ... Bill Welsh Univ. of Missouri-St. Louis From ccl@www.ccl.net Fri Sep 5 15:29:52 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id OAA22653; Fri, 5 Sep 1997 14:26:44 -0400 (EDT) Received: from msuvx1.memphis.edu for tcundari@cc.memphis.edu by bedrock.ccl.net (8.8.6/950822.1) id OAA21907; Fri, 5 Sep 1997 14:26:41 -0400 (EDT) Received: from [141.225.145.9] by MSUVX1.MEMPHIS.EDU (PMDF V5.1-8 #16781) with SMTP id <01INA9XB3J808WZQTW@MSUVX1.MEMPHIS.EDU> for chemistry@ccl.net; Fri, 5 Sep 1997 13:26:41 CST Date: Fri, 05 Sep 1997 13:26:30 -0600 From: tcundari@cc.memphis.edu (Tom Cundari) Subject: Re: CCL:M:MOPAC parameters for samarium To: Jim Gano Cc: chemistry@ccl.net Message-id: MIME-version: 1.0 Content-type: text/plain; charset="us-ascii" >Does anyone know of a source for samarium MOPAC 6.00 parameters? > > Thanks. > >Jim Gano Jim, You may want to check out the following by de Andrade and coworkers. They use MOPAC 'sparkles' to get what amounts to an essentially electrostatic lanthanide-ligand bonding description. Given the large degree of ionic bonding in lanthanides, this method works very well when used in the appropriate circumstances. Their method is simple, but ingenious. - de Andrade, A. V. M.; Longo, R. L.; de Sa, G. F. Theoretical Model for the Prediction of Electronic Spectra of Lanthanide Complexes. J. Chem. Soc., Faraday 1996, 92, 1835 - 1839. - de Andrade, A. V. M.; da Costa, N. B.; Simas, A. M.; de Sa, G. F. Sparkle Model for the Quantum Chemical Calculation of Europium Complexes of Coordination Number Nine. J. Alloys & Compds. 1995, 225, 55 - 59. - de Andrade, A. V. M.; da Costa, N. B.; Simas, A. M.; de Sa, G. F. Sparkle Model for the Quantum Chemical AM1 Calculation of Europium Complexes. Chem. Phys. Lett. 1994, 227, 349 - 353. We have extended their technique in my lab to gadolinium. The following was just published & is a combined theory-experiment study. - Benson, M. T.; Cundari, T. R.; Lutz, M. L.; Sommerer, S. O. Effective Core Potential Approaches to Computational Inorganic Chemistry. in "Reviews in Computational Chemistry;" D. Boyd; K. Lipkowski (Eds.) 1996, 8, 145 - 202. We're in the process of preparing a short note (which I would be more than happy to send to you once it is submitted) discussing some of our observations on the use of this technique. The paper discusses when the method works (typically, cationic complexes with hard donor ligands & large coordination numbers) and when it does not (typically, anionic complexes with soft donor ligands & small coordination numbers). This work was done primarily by one undergraduate in collaboration with a former Ph.D. student Mike Benson who was doing experimental research on Gd(III) coordination complexes as part of his dissertation. Given the similarity in bonding across the lanthanide series I would imagine the approach of de Andrade and coworkers may very well be extendable to samarium. Good luck with the calcs. I'd be interested to know how they turn out should you decide to give 'em a try. Sincerely, Tom Cundari =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+ Tom Cundari Department of Chemistry Associate Professor The University of Memphis e-mail:tcundari@cc.memphis.edu Memphis, TN 38152-6060 phone: 901-678-2629 FAX: 901-678-3447 http://www.chem.memphis.edu/umchem.html **** U of Memphis is conducting a search for an Assistant Professor of Computational Chemistry, contact me by email for details **** =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+