From ahocquet@logatome.micronet.fr Tue Apr 30 12:37 EDT 1996 Received: from logatome.micronet.fr for ahocquet@logatome.micronet.fr by www.ccl.net (8.7.1/950822.1) id MAA23914; Tue, 30 Apr 1996 12:37:07 -0400 (EDT) Received: from ppp102.micronet.fr (ppp102.micronet.fr [194.51.75.234]) by logatome.micronet.fr (8.7.5/8.7.3) with SMTP id SAA29893; Tue, 30 Apr 1996 18:37:00 +0200 (MET DST) Date: Tue, 30 Apr 1996 18:37:00 +0200 (MET DST) Message-Id: <199604301637.SAA29893@logatome.micronet.fr> X-Sender: ahocquet@mail.Micronet.fr X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Transfer-Encoding: 8bit To: chemistry@www.ccl.net From: ahocquet@micronet.fr (Alexandre HOCQUET) Subject: another dumb question about molecular mechanics Cc: hyperchem@hyper.com Content-Type: text/plain; charset="iso-8859-1" Content-Length: 1737 Status: RO Dear CCLers and Hyperchemers, In their molecular mechanics principles review (J. Chem. Ed. , 59, 269-274, 1982) Boyd and Lipkowitz present the conformations of cyclohexa-1,4-diene as an example of supremacy of molecular mechanics upon hand held molecular models : the dreiding model predicts boat geometry whereas molecular mechanics calculate it planar. I do believe that this example is demonstrative, presenting molecular mechanics to students as a sophisticated hand held model. Unfortunately, as i tried to minimize cyclohexa-1,4-diene with the MM+ force field provided by Hyperchem, the results show that the minimum (9.10 kcal.mol-1) corresponds to a torsion angle between 1,2,3 and 4 carbons of 26°, in a boat conformation. The constrained planar structure corresponds to 9.73 kcal.mol-1 and goes back to the former conformation when constrain is removed. Besides, An AM1 semiempirical calculation does find the minimum to be planar. So my questions are : Does the MM+ forcefield, or the parameters provided in Hyperchem, lack the accuracy needed to perform this calculation ? Does any references about molecular mechanics calculations of this molecule exist ? Does anybody know the references about calculations, Xray and NMR results that Boyd and Lipkowitz cite with no references (or, to be honnest, the reference cited was "in press" : Lipkowitz et al. in J. Org. Chem.) ? Am i doing something wrong ? Thanks in advance for any answers (if somebody is interested, i will summarize the answers) Alexandre Hocquet Laboratoire de Chimie Analytique ESPCI 10, Rue Vauquelin 75231 Paris Cedex 05 France tel : 33 1 40794420 fax : 33 1 40794425 email : ahocquet@micronet.fr ou hocquet@cas.espci.fr ou hocquet@ens-cachan.fr From aiba@ir.phys.chem.ethz.ch Thu May 2 11:12 EDT 1996 Received: from volta for aiba@ir.phys.chem.ethz.ch by www.ccl.net (8.7.1/950822.1) id LAA10566; Thu, 2 May 1996 11:12:01 -0400 (EDT) Date: Thu, 2 May 1996 17:11:46 +0200 Message-Id: <96050217114587@ir.phys.chem.ethz.ch> From: aiba@ir.phys.chem.ethz.ch (Ayaz Bakasov, Phys. Chem., ETH Zuerich (Zentrum)) To: chemistry@www.ccl.net Subject: Further "comment on calc. HFS constants" X-VMS-To: SMTP%"ccl@www.ccl.net" X-VMS-Cc: AIBA Content-Type: text Content-Length: 1652 Status: RO Dear CCLers, let me kindly disagree with Philippe Maitre and with Steven Creve on the question of "the bad cusp-description using gaussians". The gist of what I want to say is that the choice of basis and cusp properties of basis are PRACTICALLY unrelated things. So, these are TWO DIFFERENT problems in computational practice (though a theoretical purist might still continue his groans :-) ). Yes, indeed, Slater-orbitals (STO's) do have so pleasanty looking cusp at the origin while Gaussian-orbitals (GTO's) do not. So what?! If one looks at things closer, with a pen in hand, then the things appear to be a bit different from the oversimplified picture of good STOs and bad GTOs. The inherent to GTOs lack of cusp at the origin is not affecting the HFS-constants evaluations under consideration, because both the values of the atomic orbitals at the origin and the values of their derivatives at the origin are entirely defined by the polynomial parts of the orbitals BUT NOT by their exponential parts. Take pen and check it! ^^^^^^^^^^^^^^^^^^^^^^ So, when getting unreliable or bizzare results, take it just as a normal choice-of-basis-set problem -- the problem one encounters in many many other applications. It is NOT related to cusp properties but rather related to bad balancing of electron shells for the basis set used. I am myself involved in several calculations of fine and VERY fine interactions in molecules, and that's how the cusp-related things look to me after few years of experience with them. Best wishes, Ayaz Bakasov. From owner-chemistry@ccl.net Thu Apr 25 15:58 EDT 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id PAA02361; Thu, 25 Apr 1996 15:58:32 -0400 (EDT) Received: from relay5.UU.NET for frisch@lorentzian.com by bedrock.ccl.net (8.7.1/950822.1) id PAA23855; Thu, 25 Apr 1996 15:58:29 -0400 (EDT) Received: from uucp2.UU.NET by relay5.UU.NET with SMTP id QQamzv08059; Thu, 25 Apr 1996 15:58:25 -0400 (EDT) Received: from m10.UUCP by uucp2.UU.NET with UUCP/RMAIL ; Thu, 25 Apr 1996 15:58:26 -0400 Received: from mjf by m10.lorentzian.com; Thu, 25 Apr 1996 15:17:41 -0400 Received: by mjf (AIX 4.1/UCB 5.64/4.03) id AA11636; Thu, 25 Apr 1996 15:17:41 -0400 From: frisch@lorentzian.com (Mike Frisch) Message-Id: <9604251917.AA11636@mjf> Subject: Re: Gaussian 94 Cray/Parallel/RevC frequency problem To: chemistry@ccl.net Date: Thu, 25 Apr 1996 15:17:41 -0400 (EDT) In-Reply-To: <9604241238.AA19874@zeus1.ims.ac.jp> from "zeus1.ims.ac.jp!hrusak" at Apr 24, 96 09:37:58 pm X-Mailer: ELM [version 2.4 PL24] Content-Type: text Content-Length: 1093 Status: RO uunet!zeus1.ims.ac.jp!hrusak writes: > > Just today I learned, that Gaussian94 versions C and below has some > error in the frequency part (at least for the CRAY PLATFORMS). I do not > know any details but it seems to be serious, since the computer center > in Berlin deleted the the program and is waiting for the revision D. > The error seems to show up in the frequency calculations if some point > groups were used (C3h etc.). I could not get any details about the > failures and thus I would like to ask the broad community, if some body > is aware of discrepancies between the calculated (G94) frequencies and > numbers obtained by other programs. It was claimed that the RS6000 results > are corect and CRAY computers posses wrong (even imaginary) frequencies in > the output. > > Jan Hrusak Actually, there was a bug only on when running in parallel, only on the Cray and only in Revision C (not earlier or later versions). Cray users of G94 should upgrade to RevD, or run frequencies using only one processor. The Berlin site was sent a RevD.2 tape on April 12. Mike Frisch From cdac.ernet.in!gadre@parcom.ernet.in Fri Apr 26 13:03 EDT 1996 Received: from sangam.ncst.ernet.in for cdac.ernet.in!gadre@parcom.ernet.in by www.ccl.net (8.7.1/950822.1) id NAA12650; Fri, 26 Apr 1996 13:02:51 -0400 (EDT) Received: from parcom.UUCP (uucp@localhost) by sangam.ncst.ernet.in (8.6.12/8.6.6) with UUCP id WAA29710 for CHEMISTRY@www.ccl.net; Fri, 26 Apr 1996 22:35:28 +0530 Received: from parcom.UUCP by iucaa (4.1/SMI-4.1) id AA04612; Fri, 26 Apr 96 11:03:43+050 Received: from parcom by parcom.cdac.ernet.in (4.1/SMI-4.1) id AA02066; Fri Apr 26 10:51:14 1996 (GMT + 0530) Date: Fri Apr 26 10:51:14 1996 (GMT + 0530) From: gadre@cdac.ernet.in Message-Id: <9604260521.AA02066@parcom.cdac.ernet.in> To: CHEMISTRY@www.ccl.net Subject: CP correction to BSSE after full optimization. Content-Type: text Content-Length: 494 Status: RO Dear CCL netters : I have some good starting geometries for weak binary complexes A...B wherein A and B retain the monomer geometries. Suppose I do full ab initio optimization with a reasonably good basis set, so that the monomer geometries of A and B might get distorted, how do go about calculating the counter poise correction to basis set superposition error? Any suggestions/ references are welcome. Thank you, Shridhar Gadre (e-mail : gadre@parcom.ernet.in/ gadre@unipune.ernet.in) From rino@ibc.wustl.edu Wed May 1 11:58 EDT 1996 Received: from wugate.wustl.edu for rino@ibc.wustl.edu by www.ccl.net (8.7.1/950822.1) id LAA01925; Wed, 1 May 1996 11:58:35 -0400 (EDT) Received: from ibc.wustl.edu by wugate.wustl.edu (8.6.12/8.6.11) with ESMTP id KAA20730 for ; Wed, 1 May 1996 10:58:34 -0500 Received: by ibc.wustl.edu (SMI-8.6/SMI-SVR4) id KAA23535; Wed, 1 May 1996 10:58:32 -0500 Date: Wed, 1 May 1996 10:58:31 -0500 (CDT) From: Rino Ragno To: Computational Chemistry List Subject: MOZYME- summary In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Length: 15686 Status: RO Some days ago I did the following question: > > > Dear netters, > > I have read about a program called MOZYME, by James J. P. Stewart and I > would like to try it. > > Any of you out there does know anything about it? > > Thank you > > Rino > > ++---------------------------------------------------------------------------++ > ++---------------------------------------------------------------------------++ > || || > || Dr. Rino Ragno E-mail: rino@wucmd.wustl.edu || > || Institute for Biomedical Computing or: rino@ibc.wustl.edu || > || Center for Molecular Design Phone : 314-362-2273 || > || Box 8036, Washington University FAX : 314-362-0234 || > || 700 South Euclid Avenue || > || St. Louis, Missouri 63110 || > || U. S. A. || > || || > ++---------------------------------------------------------------------------++ > ++---------------------------------------------------------------------------++ Here are the answers: >From Edward C. Hauer Rino, here's what I found using an Altavista search for MOZYME: DONORS TO MOPAC 93 Project MOPAC | About | This page | MOZYME | Back to Home Page | DONORS TO MOPAC 93. New http://iti2.net/jstewart/tom.htm - size 6K - 20 Apr 96 http://iti2.net/jstewart/pdb.htm - size 11K - 20 Apr 96 Description of MOZYME, Version 1 Project MOPAC: MOZYME | About | This page | MOPAC 93 | Back to Home Page | Web-Page: HTTP://ITI2.NET/JSTEWART/ Tel: USA+(719) 488-9416 FAX: USA+(719)... http://iti2.net/jstewart/mozdesc.htm - size 14K - 20 Apr 96 Description of MOPAC 93 Project MOPAC | About | This page | MOZYME | Back to Home Page | Web-Page: HTTP://ITI2.NET/JSTEWART/ Tel: USA+(719) 488-9416 FAX: USA+(719) Project MOPAC - Other Interesting Sites Project MOPAC - Other Interesting Sites | About | MOPAC 93 | MOZYME | This page | Back to Home Page. Other Interesting Sites. Cambridge Soft has added... http://iti2.net/jstewart/related.htm - size 2K - 21 Apr 96 Project MOPAC - Jimmy Stewart Project MOPAC Jimmy Stewart | About | MOPAC 93 | MOZYME | Back to Home Page | Project MOPAC - Jimmy Stewart. Address: Dr James J. P. Stewart, Stewart... http://iti2.net/jstewart/jstewart.htm - size 839 bytes - 21 Apr 96 Project MOPAC - Fujitsu Project MOPAC - Information on Fujitsu | About | Home| MOPAC 93 | MOZYME | This page | Back to Home Page. FUJITSU. Inquiries concerning MOPAC 93 and... http://iti2.net/jstewart/fujitsu.htm - size 1K - 21 Apr 96 Project MOPAC Project MOPAC Home Page | About | MOPAC 93 | MOZYME | This page | Web-Page: HTTP://ITI2.NET/JSTEWART/ Tel: USA+(719) 488-9416 FAX: USA+(719) 488-9758.... http://iti2.net/jstewart/default.htm - size 8K - 20 Apr 96 Project MOPAC Project MOPAC Home Page | About | MOPAC 93 | MOZYME | This page | Web-Page: HTTP://ITI2.NET/JSTEWART/ Tel: USA+(719) 488-9416 FAX: USA+(719) 488-9758.... http://iti2.net/jstewart/ - size 8K - 19 Apr 96 Description of MAKPOL Project MOPAC: MAKPOL | About | This page | MOPAC 93 | Back to Home Page | Web-Page: HTTP://ITI2.NET/JSTEWART/ Tel: USA+(719) 488-9416 FAX: USA+(719)... http://iti2.net/jstewart/makdesc.htm - size 5K - 21 Apr 96 Omer Casher and Henry Rzepa: Poster Omer Casher and Henry Rzepa. Chemical Collaboratories using the Internet. The Explorer EyeChem suite is a set of modules suitable for molecular... http://www.gene.cinvestav.mx/talks/mgs/poster.html - size 1K - 5 Apr 95 Results and discussion 2. RESULTS AND DISCUSSION. The model reaction between alpha-halopenicillins and a methoxide anion (serine analogue) was studied at the PM3 or AM1 levels.... http://www.ch.ic.ac.uk/local/projects/s-smith/project/results.html - size 52K - 15 Jun 95 No Title 1. F. H. Allen, J. E. Daview, J. J. Galloy, O. Johnson, O. Kennard, C. F. Macrae, E. M. Mitchell, G. F. Mitchell, J. M. Smith and D. G. Watson, J. Chem.... http://chem.leeds.ac.uk/papers/html/Perkin2/hyperactive_molecules_fn.html - size 3K - 17 Apr 96 Casher, Chandramohan, Hargreaves, Leach, Murray-Rust, Sayle, Rzepa, Whitaker Hyperactive Molecules and the World-Wide-Web Information System. Omer Casher,a. Gudge K. Chandramohan,b. Martin J. Hargreaves,b. Christopher J. Leach,a.... http://chem.leeds.ac.uk/papers/html/Perkin2/tartrazine.html - size Description of MOZYME History Current Status Definition 93 Capabilities Definition Examples of Data Limitations Dynamic Memory Bugs fixed Top | History | Current Status | Definition | Examples of Data | Limitations | Dynamic Memory | Bugs fixed History of MOZYME The idea behind MOZYME was conceived on a fishing boat on the way back from the Gothenberg Archepeligo during a conference at Aspenas. Prof. Allinger had given some very enjoyable talks on molecular mechanics, and it was singularly frustrating to be aware that we could never hope to run such large systems using conventional matrix algebra. Near the end of an afternoon excursion, during which there was a little too much to drink, the idea of using Lewis structures as an alternative to matrix algebra was born. Of course, the idea itself was not novel, but perhaps the way in which the idea was rendered as method and then as FORTRAN code is novel. Anyhow, from the start of method development, in May 1993, until now, May 1996, the project has matured into the program MOZYME. The first stage was to do a feasibility study - that took about one entire year! After that came the extension of the original concept so that it would work for a wide range of systems, and to include the dull but essential features such as restarts, data-checking routines, and output routines. Finally, the method was published, and many test cases were run, and a distribution tape made, so that researchers could reproduce the calculations described in the publications. Top | History | Current Status | Definition | Examples of Data | Limitations | Dynamic Memory | Bugs fixed Current Status of MOZYME MOZYME is copyrighted software. Fujitsu is the copyright owner. Researchers interested in getting a copy of MOZYME should contact Fujitsu. No version of MOZYME will be placed in the public domain for the forseeable future. MOZYME has a limited range of functionalities. Among these are: 1. Electronic Structure Calculations Restricted Hartree Fock for closed-shell systems. 2. States Ground State 3. Symmetry None 4. Geometric Functions BFGS Geometry Optimizer. Baker's Eigenfollowing Geometry Optimizer Transition State Location for Reactions. Reaction Coordinate Following. Symmetry constraints Ability to specify parameters to be optimized. 5. Other Capabilities Solid state (polymers, layers, and solids) Top | History | Current Status | Definition | Examples of Data | Limitations | Dynamic Memory | Bugs fixed Definition of MOZYME MOZYME is a semiempirical quantum chemical program for the study of large systems. The methods in MOZYME are similar to those in MOPAC. The fundamental difference is that, whereas MOPAC uses matrix algebra for the solution of the self-consistent field equations, MOZYME uses localized molecular orbitals. Top | History | Current Status | Definition | Examples of Data | Limitations | Dynamic Memory | Bugs fixed Examples of MOZYME calculations Examples of systems that have been run successfully using MOZYME are Grignard reagent Methyl magnesium bromide can be drawn as a Lewis structure as Me(-) Mg(++) Br(-) Benzaldehyde Using localized orbitals, delocalized systems can be modeled. Crambin The geometry of a small cross-linked protein is optimized. Poly paraphenylenebenzobisthiazole A highly delocalized one-dimensional polymer. Boron Nitride A simple two-dimensional layer system. DiamondA simple three-dimensional solid A Protein from the Brookhaven Protein Data Bank Rhizomucor miehei Lipase A large protein. Examples of Data Grignard Reagent A single-point calculation of Methyl Magnesium Bromide demonstrates that quite complicated Lewis structures can readily be handled. Examples of Data Benzaldehyde Examination of the 3 dimensional structure of benzaldehyde shows the following Lewis structural elements: 6 C-H single bonds. 6 C-C sigma bonds in the aromatic ring. 1 C-C sigma bond to the carbon of the aldehyde group. 1 C-O sigma bond. 3 C=C pi-bonds in the aromatic ring. 1 C=O pi bond. 2 lone pairs on the oxygen. There are thus 18 bonds and 2 lone pairs - these form the occupied set of localized molecular orbitals. For every bond there is an antibond, therefore there are 18 antibonds. These form the virtual set of LMOs. The results of a MOZYME run show that the electronic structure is the same as that from MOPAC. In both these calculations, the starting points were the same. For this calculation, MOZYME took about 70 seconds to MOPAC's 13 seconds. Much of the extra time can be accounted for because MOZYME geometry optimizer is less efficient... Examples of Data Crambin Crambin is a 46 residue protein found in Abbysinian cabbage seed. From the PDB file the 3 dimensional structure shows that crambin is highly compact. A 1SCF calculation shows that 7 residues are ionized. The heat of formation of the optimized geometry is -XXXX kcal/mol. Examples of Data Poly-paraphenylenebenzobisthiazole Like MOPAC, MOZYME can model high polymers with large unit cells. Thus PBT, a system with a three ringed heterocyclic fragment and one para-phenyl ring per unit cell is best represented in the calculation by three fundamental unit cells. The elastic modulus of such a system can be calculated using Hook's law - stretch the unit cell, and monitor how the heat of formation changes. Examples of Data Boron Nitride Boron nitride illustrates a two-dimensional layer system. For this calculation, 49 fundamental unit cells were used as the unit cell. In the calculation, each unit cell is surrounded by 8 = (3**N)-1 other unit cells, where N is the dimensionality of the system. After geometry optimization, a 1SCF calculation gives the final electronic structure. Examples of Data Diamond Like MOPAC, MOZYME can calculate the electronic structure of three-dimensional systems. A good test case is diamond: every atom is in the same environment and any differences in the electronic structure of the atoms is an indication of errors in the method. Using a cluster of 216 atoms, the results of a 1SCF calculation show that all the atoms are, indeed, identical. Making the unit cell bigger, to 512 atoms, did not result in any significant change in the electronic structure. Examples of Data Rhizomucor miehei Lipase This system has 4,054 atoms. As with crambin, the 3 dimensional structure shows that the protein is highly compact. A 1SCF calculation shows that 7 residues are ionized. Top | History | Current Status | Definition | Examples of Data | Limitations | Dynamic Memory | Bugs fixed Limits of MOZYME Inadequate testing Because it is completely new, MOZYME has not been tested in independent laboratories, it has only been tested in the laboratory where it was developed. Of course, within a year, this limitation should be corrected. No UHF or open shell systems The only systems that can be run are those for which a Lewis structure can be written. Systems allowed include: Conventional molecules benzene, water, proteins, some ions, such as C2H5(-) and NH4(+), polymers, layer systems, and solids. Multiple Species Systems of two or more moieties, such as proteins with many water molecules; proteins composed of two or more non-covalently joined chains; ionic systems, such as methyl magnesium bromide (in which the magnesium is not bonded to anything, but has a +2 charge); and systems where the various moities are well separated, such as CH4 and a distant CH3(+). Transition states Only those transition states for which Lewis structures can be drawn are allowed. Thus the TS for CH4 + CH3(+) = CH3(+) + CH4 is allowed, because it can be written with the central hydrogen bonded to one carbon, and the charge put on the other carbon. Even though the TS is symmetric, the ONLY requirement is that the system can be drawn using Lewis structural elements. Hypervalent systems Only systems that can be written with Lewis structures are allowed. Thus the following hypervalent species can be modeled: H2SO4, H3PO4, PO4(3-), Adenosine triphosphate, BF3:NH3, SO2. Systems that cannot be modeled include: Radicals Examples: Methyl (CH3.), ethyl (C2H5.), NO2, and the ground state of O2. All these systems have open shell ground states. Electronic Excited States Closed shell O2, twisted (D2d) ethylene, square cyclobutane. Reactions involving open shells (Suggestions?) Other limitations 1. No eigenvectors 2. No symmetry recognition 3. No solvation models 4. No electrostatic potentials 5. No vibrational phenomena Top | History | Current Status | Definition | Examples of Data | Limitations | Dynamic Memory | Bugs fixed Memory Requirements of MOZYME MOZYME uses dynamic memory allocation. A few one-dimensional arrays are 'hard wired' in, but all the big arrays are assigned at run time. As distributed, MOZYME is configured to run systems of up to 10,000 atoms. If a very small system is run, then the size of the running executable is a little less than 2.5 megabytes. The extra memory required for larger systems is proportional to the square of the size. This is a result of the electrostatics, which involve every pair of atoms. The largest system run during the testing phase was just over 4,000 atoms, and that ran in about 400 megabytes. Top | History | Current Status | Definition | Examples of Data | Limitations | Dynamic Memory | Bugs fixed Bugs Corrected As MOZYME is completely new, no bugs are known at the present time. (1-May-1996) c 1996 James J. P. Stewart Comments to jstewart@fai.com URL:http://iti2.net/jstewart Thanks a lot to Ed Rino From huang@nissan.wavefun.com Mon Apr 29 14:07 EDT 1996 Received: from volvo.wavefun.com for huang@nissan.wavefun.com by www.ccl.net (8.7.1/950822.1) id OAA12057; Mon, 29 Apr 1996 14:07:13 -0400 (EDT) Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for CHEMISTRY@www.ccl.net id AA25293; Mon, 29 Apr 96 11:07:51 -0700 Received: from nissan.wavefun.com(198.147.95.2) by volvo.wavefun.com via smap (V1.3) id sma025289; Mon Apr 29 11:07:27 1996 Received: by nissan.wavefun.com (931110.SGI/940406.SGI.AUTO) for @volvo.wavefun.com:CHEMISTRY@www.ccl.net id AA21326; Mon, 29 Apr 96 11:06:26 -0700 From: "Wayne Huang" Message-Id: <9604291106.ZM21324@nissan.wavefun.com> Date: Mon, 29 Apr 1996 11:06:17 -0700 Reply-To: huang@wavefun.com X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: CHEMISTRY@www.ccl.net, sparlist@nissan.wavefun.com Subject: Update on Computational Chemistry Workshops Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Length: 4633 Status: RO Dear Colleagues: A brief update on our Computational Chemistry workshops. Both June workshops, June 12-14 and newly scheduled June 26-28 workshop are full now. Therefore as demanded, I have just scheduled one more workshop after that, July 24-26. Drop me an e-mail for further info if interested. Thanks! --Wayne ======================================================================= attached is the summary of workshops: ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ Intensive 3-day workshops focus on application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess performance of modern electronic structure methods, outline practical strategies for doing calculations, and illustrate results of applications to diverse chemical problems. Laboratories provide hands-on experience using a wide selection experiments, as well as ample time to explore your own chemistry. Visualization and animation will also be presented for both educational demonstration and research presentation. Here are the summary of workshop information: _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ COMPUTATIONAL CHEMSITRY WORKSHOPS _/ _/ _/ _/ Format: 3-day intensive workshop on electronic structure _/ _/ methods and applications, and hands-on molecular _/ _/ modeling laboratory on individual workstations. _/ _/ It will provide: _/ _/ _/ _/ o Concise summary of modern electronic structure _/ _/ methods _/ _/ o Assessment of range and performance of their _/ _/ applications _/ _/ o Hands-on experience in molecular modeling _/ _/ o Graphical Analysis of results _/ _/ o Visualization and animation of structures and _/ _/ reactions _/ _/ _/ _/ Schedule: June Workshop (1): June 12-14, 1996 (full) _/ _/ June Workshop (2): June 26-28, 1996 (full) _/ _/ July Workshop: July 24-26, 1996 _/ _/ September Workshop: September 4-6, 1996 _/ _/ November Workshop: November 6-8, 1996 _/ _/ _/ _/ Instructors: Lecture Section - Dr. Warren Hehre _/ _/ Lab Section - Dr. Wayne Huang _/ _/ _/ _/ Location: Wavefunction, Inc. Irvine, California, USA _/ _/ _/ _/ Fee: $1000 (50% off for academics, $500), which _/ _/ includes course registration, five computational _/ _/ textbooks and one animated CD-ROM, all breakfasts _/ _/ and lunches. _/ _/ _/ _/ Textbooks: o "Chemistry with Computation", Warren Hehre & _/ _/ Wayne Huang, 1995. _/ _/ _/ _/ o "A Laboratory Book of Computational Organic _/ _/ Chemistry", Warren Hehere, Alan Shusterman & _/ _/ Wayne Huang, 1996. _/ _/ _/ _/ o "Experiments in Computational Organic Chemistry"_/ _/ Warren Hehre, Lonnie Burke, Alan Shusterman and _/ _/ William Pietro, 1993. _/ _/ _/ _/ o "A Short Course in Modern Electronic Structure _/ _/ Methods", Warren Hehre, 1995. _/ _/ _/ _/ o Educational CD-ROM "SpartanLive - Visualization _/ _/ of Chemical Structures and Reactions", Tom Hehre_/ _/ Lonnie Burke, Wayne Huang & Warren Hehre, 1995. _/ _/ _/ _/ o "Practical Strategies for Electronic Structure _/ _/ Calculations", Warren Hehre, 1995. _/ _/ _/ _/ Information: Workshop WWW: http://www.wavefun.com/workshop.html_/ _/ or contact Wayne Huang for further information _/ _/ including detailed brochure and course curriculum._/ _/ Tel: (714)955-2120 Fax: (714)955-2118 _/ _/ E-mail: workshop@wavefun.com _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ (Sorry for the bandwidth) -- +---------------------------------------------------------------------+ | Wayne Huang, Ph.D. | 18401 Von Karman, Suite 370 | | Computational Chemist | Irvine, California 92715 | | Wavefunction, Inc. | (714)955-2120 Fax: (714)955-2118 | | huang@wavefun.com | World Wide Web: http://wavefun.com | +---------------------------------------------------------------------+ From schrecke@zinc.chem.ucalgary.ca Fri Apr 26 12:12 EDT 1996 Received: from zinc.chem.ucalgary.ca for schrecke@zinc.chem.ucalgary.ca by www.ccl.net (8.7.1/950822.1) id MAA12339; Fri, 26 Apr 1996 12:12:19 -0400 (EDT) Received: by zinc.chem.ucalgary.ca (AIX 3.2/UCB 5.64/4.03) id AA20420; Fri, 26 Apr 1996 09:59:27 -0600 From: Message-Id: <9604261559.AA20420@zinc.chem.ucalgary.ca> Subject: Magnetic susceptibility - summary To: CHEMISTRY@www.ccl.net Date: Fri, 26 Apr 1996 09:59:25 -0600 (MDT) Reply-To: schrecke@zinc.chem.ucalgary.ca (Georg Schreckenbach) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 11467 Status: RO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< I sent this mail yesterday but it seems that it went wrong somehow. Therefore, I am trying again -- my apologies if you got this message twice. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Dear netters, this is the summary to my recent question about computational methods to calculate magnetic susceptibilities. The collective wisdom of the net was again amazing, and I thank everybody who took the time to answer! This was my question: I am interested in calculations of the magnetic susceptibility, among other (static) magnetic properties. I know that the susceptibility is calculated in the IGLO program. I also know some references for this -- simply read about any IGLO paper. (good starting points are the various reviews of the IGLO method, e.g., W. Kutzelnigg et al, in: NMR Basic Principles and Progress, Vol.23, Springer-Verlag, Berlin, 1990, p. 165 W. Kutzelnigg et al, in: Nuclear Magnetic Shielding and Molecular Structure (W. Tossell, Ed.), NATO ASI Vol. C386, Kluwer, Dordrecht, 1993, p. 141 among others. The original references can be traced from the reviews) My question now is, are there other implementations of the susceptibility? I am curious about all kinds of methods, ab initio (like IGLO), DFT, semi-empirical ... ============================================================================== And here are the answers: ============================================================================== Steven Creve wrote Yes there are!! You should contact Denis R. Salahub: the calculation of all kinds of magnetic properties are implemented in his DFT-program: deMon. This program uses SOS-DFPT (=sum-over-states density functional perturbation theory) to calculate the second order properties in an IGLO manner. I would really appreciate it if you would send a summary of the answers to me or to the net, because I'm very interested in NMR & ESR parameters too. Thanks in advance Steven steven.creve@chem.kuleuven.ac.be ============================================================================== [Comment of G.S.:] I knew the work of Malkin / Salahub / Kaupp et al. myself but I hadn't come across anything about the susceptibility. Therefore, I doubt that the magnetic susceptibility is one of the many properties in deMon (cf. also the letter of Martin Kaupp below that doesn't mention anything like that) Maybe someone can update me with an appropriate literature reference about this point? ============================================================================== Doug Fox writes: Gaussian 94 can compute the susceptibility for the two multiple gauge methods implemented, CSGT and IGAIM, for both HF and DFT methods. Douglas J. Fox Director of Technical Support help@gaussian.com ============================================================================== Pascal Hebant writes: Hi, I am interested with the answers you will get Regards Pascal ***************************************************************************** Pascal HEBANT Laboratoire d'Electrochimie et de Chimie Analytique Ecole Nationale Superieure de Chimie de Paris 11 rue Pierre et Marie Curie 75005 Paris FRANCE tel: 33 (1) 44 27 66 94 fax: 33 (1) 44 27 67 50 http://alcyone.enscp.jussieu.fr/Pages/LECA/Electrochimie.html ***************************************************************************** ============================================================================== Kenneth Ruud writes: Hi! I can recommend our program DALTON (http://www.uio.no/~kenneth/hersiraba.html), which will give you magnetizabilities as the SCF and MCSCF level using London atomic orbitals (GIAOs). The SCF results using basis sets of DZP quality gives you results within 2% of the Hartree-Fock limit, which is significantly better than IGLO (which uses completeness relations in their derivations). We are not planning to distribute it freely before 1.January 1997, but if you are interested, we can probably provide you with something. Apart from that I guess you have the CADPAC program (DFT magnetizabilities with conventional orbitals), the program provided by Bader through the Gaussian94 code (I haven't seen calculations with small basis sets, so I don't know exactly how good it performs), but there exist a theory with supposedly better basis set convergence version in the SYSPRO(?) (can't quite recall) by Lazzeretti and coworkers. There is also the so called gauge invariant approach by Geertsen. Bishop and Cybulski has also the possibility of calculating MP2 magnetizabilities using conventional orbitals. If you are interested in any (or all) of these methods, please let me know, and I will provide you with proper references. Best regards, Kenneth _______________________________________________________________________________ Kenneth Ruud, Ph.d.-student in Chemical Physics at the Department of Chemistry, University of Oslo, Norway. E-mail: kenneth@dalton.uio.no I don't know what the computer language of the year 2000 will look like, but I know it will be called FORTRAN. _______________________________________________________________________________ ============================================================================== [Comment from G.S.] I asked him for the references so that I could add them to the summary. Here they are: ============================================================================== Hi, Georg! I hope you don't mind BiBTeX style, as it is the easiest for me. References to our own work with GIAOs: AUTHOR = {K.Ruud and T.Helgaker and K.L.Bak and P.J{\o}rgensen and H.J.Aa.Jensen}, KEY = {Hartree-Fock limit magnetizabilities from London orbitals}, JOURNAL = {J.Chem.Phys.} , VOLUME = 99 , YEAR = 1993 , PAGES = 3847 } AUTHOR = {K.Ruud and T.Helgaker and K.L.Bak and P.J{\o}rgensen and J.Olsen}, KEY = {Accurate magnetizabilities of the isoelectronic series BeH$^{-}$, BH and CH$^{+}$. The MCSCF-GIAO approach}, JOURNAL = {Chem.Phys.} , VOLUME = 195 , YEAR = 1995 , PAGES = 157 } A nice application showing the strength of GIAOs is: AUTHOR = {K.Ruud and H.Skaane and T.Helgaker and K.L.Bak and P.J{\o}rgensen}, KEY = {Magnetizability of hydrocarbons}, JOURNAL = {J.Am.Chem.Soc.} , VOLUME = 116 , YEAR = 1994 , PAGES = 10135 } We are also soon (K.V.Mikkelsen, K.Ruud and T.Helgaker, Chem.Phys.Lett. 253, p.443 (1996) (May 10 volume)) presenting an application where GIAOs have been combined with the dielectric continuum model. Baders work: AUTHOR = {T.A.Keith and R.F.W.Bader}, KEY = {Calculation of magnetic response properties using a continous set of gauge transformations}, JOURNAL = {Chem.Phys.Lett.} , VOLUME = 210 , YEAR = 1993 , PAGES = 223 } Lazzerettis work: AUTHOR = {S.Coriani and P.Lazzaretti and M.Malagoli and R.Zanasi}, KEY = {On CHF calculations of second-order magnetic properties using the method of continuous transformations of origin of the current density}, JOURNAL = {Theor.Chim.Acta} , YEAR = 1994 , VOLUME = 89 , PAGES = 181 } AUTHOR = {P.Lazzaretti and M.Malagoli and R.Zanasi}, KEY = {Computational approach to molecular magnetic properties by continuous transformation of the origin of the current density}, JOURNAL = {Chem.Phys.Lett.} , VOLUME = 220 , YEAR = 1994 , PAGES = 299 } AUTHOR = {R.Zanasi and P.Lazzaretti and M.Malagoli and F.Piccinini}, KEY = {Molecular magnetic properties within continuous transformations of origin of the current density}, JOURNAL = {J.Chem.Phys.} , VOLUME = 102 , YEAR = 1995 , PAGES = 7150 } Geertsens work: AUTHOR = {J.Geertsen}, KEY = {Origin-independent polarization propagator calculations of magnetizabilities}, JOURNAL = {Chem.Phys.Lett.} , VOLUME = {188}, YEAR = {1992}, PAGES = {326} } Handys work: AUTHOR = {S.M.Colwell and N.C.Handy}, KEY = {The determination of magnetisabilities using density functional theory}, JOURNAL = {Chem.Phys.Lett.} , VOLUME = 217 , YEAR = 1994 , PAGES = 271 } But also look at: AUTHOR = {A.M.Lee and N.C.Handy and S.M.Colwell}, KEY = {The density functional calculation of nuclear shielding constants using London atomic orbitals}, JOURNAL = {J.Chem.Phys.} , VOLUME = 103 , YEAR = 1995 , PAGES = 10095 } In addition there are several other references to applications, and to papers about choices of a common gauge origin. ============================================================================== Martin Kaupp writes: [a few lines deleted] As far as I know, the Oslo group (e.g. K. Ruud) uses SCF- and MCSCF-GIAO extensively for susceptibilities as well. The same holds, I think, for Oddershede et al. within the LORG and SOPPA approaches. Experience of Handy and coworkers with DFT (CDFT-GIAO) are discouraging (unlike what is known for chemical shieldings), probably as the susceptibility probes the long-range behavior of the V_xc functionals. The reference is: A.M.Lee,S.M.Colwell,N.C.Handy Chem.Phys.Lett.1994,229,225. Cf. their paper on CDFT for shieldings: J.Chem.Phys. 1995,103,10095. Gruss, Martin ------------------------------------------------------------------ | Dr. Martin Kaupp | | Max-Planck-Institut fuer Festkoerperforschung, | | Heisenbergstrasse 1, D-70569 Stuttgart, Germany, | | Tel.: country-code+711/689-1532 | | Fax.: country-code+711/689-1562 | | email: kaupp@vsibm1.mpi-stuttgart.mpg.de | | | | and Institut fuer Theoretische Chemie, Universitaet Stuttgart, | | Pfaffenwaldring 55, D-70569 Stuttgart, Germany | | Tel.: country-code+711/685-4399 | | Fax.: country-code+711/685-4442 | | http://www.theochem.uni-stuttgart.de/~kaupp/ | ------------------------------------------------------------------ ============================================================================== <<<<<<<< END OF SUMMARY >>>>>>>>> ============================================================================== Georg Schreckenbach Tel: (Canada)-403-220 8204 Department of Chemistry FAX: (Canada)-403-289 9488 University of Calgary Email: schrecke@zinc.chem.ucalgary.ca 2500 University Drive N.W., Calgary, Alberta, Canada, T2N 1N4 ============================================================================== From owner-chemistry@ccl.net Thu Apr 25 16:11 EDT 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id QAA02420; Thu, 25 Apr 1996 16:11:35 -0400 (EDT) Received: from zinc.chem.ucalgary.ca for schrecke@zinc.chem.ucalgary.ca by bedrock.ccl.net (8.7.1/950822.1) id QAA24042; Thu, 25 Apr 1996 16:11:28 -0400 (EDT) Received: by zinc.chem.ucalgary.ca (AIX 3.2/UCB 5.64/4.03) id AA29473; Thu, 25 Apr 1996 13:58:34 -0600 From: Message-Id: <9604251958.AA29473@zinc.chem.ucalgary.ca> Subject: Magnetic susceptibility -- summary To: chemistry@ccl.net Date: Thu, 25 Apr 1996 13:58:33 -0600 (MDT) Reply-To: schrecke@zinc.chem.ucalgary.ca (Georg Schreckenbach) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 11165 Status: RO Dear netters, this is the summary to my recent question about computational methods to calculate magnetic susceptibilities. The collective wisdom of the net was again amazing, and I thank everybody who took the time to answer! This was my question: I am interested in calculations of the magnetic susceptibility, among other (static) magnetic properties. I know that the susceptibility is calculated in the IGLO program. I also know some references for this -- simply read about any IGLO paper. (good starting points are the various reviews of the IGLO method, e.g., W. Kutzelnigg et al, in: NMR Basic Principles and Progress, Vol.23, Springer-Verlag, Berlin, 1990, p. 165 W. Kutzelnigg et al, in: Nuclear Magnetic Shielding and Molecular Structure (W. Tossell, Ed.), NATO ASI Vol. C386, Kluwer, Dordrecht, 1993, p. 141 among others. The original references can be traced from the reviews) My question now is, are there other implementations of the susceptibility? I am curious about all kinds of methods, ab initio (like IGLO), DFT, semi-empirical ... ============================================================================== And here are the answers: ============================================================================== Steven Creve wrote Yes there are!! You should contact Denis R. Salahub: the calculation of all kinds of magnetic properties are implemented in his DFT-program: deMon. This program uses SOS-DFPT (=sum-over-states density functional perturbation theory) to calculate the second order properties in an IGLO manner. I would really appreciate it if you would send a summary of the answers to me or to the net, because I'm very interested in NMR & ESR parameters too. Thanks in advance Steven steven.creve@chem.kuleuven.ac.be ============================================================================== [Comment of G.S.:] I knew the work of Malkin / Salahub / Kaupp et al. myself but I hadn't come across anything about the susceptibility. Therefore, I doubt that the magnetic susceptibility is one of the many properties in deMon (cf. also the letter of Martin Kaupp below that doesn't mention anything like that) Maybe someone can update me with an appropriate literature reference about this point? ============================================================================== Doug Fox writes: Gaussian 94 can compute the susceptibility for the two multiple gauge methods implemented, CSGT and IGAIM, for both HF and DFT methods. Douglas J. Fox Director of Technical Support help@gaussian.com ============================================================================== Pascal Hebant writes: Hi, I am interested with the answers you will get Regards Pascal ***************************************************************************** Pascal HEBANT Laboratoire d'Electrochimie et de Chimie Analytique Ecole Nationale Superieure de Chimie de Paris 11 rue Pierre et Marie Curie 75005 Paris FRANCE tel: 33 (1) 44 27 66 94 fax: 33 (1) 44 27 67 50 http://alcyone.enscp.jussieu.fr/Pages/LECA/Electrochimie.html ***************************************************************************** ============================================================================== Kenneth Ruud writes: Hi! I can recommend our program DALTON (http://www.uio.no/~kenneth/hersiraba.html), which will give you magnetizabilities as the SCF and MCSCF level using London atomic orbitals (GIAOs). The SCF results using basis sets of DZP quality gives you results within 2% of the Hartree-Fock limit, which is significantly better than IGLO (which uses completeness relations in their derivations). We are not planning to distribute it freely before 1.January 1997, but if you are interested, we can probably provide you with something. Apart from that I guess you have the CADPAC program (DFT magnetizabilities with conventional orbitals), the program provided by Bader through the Gaussian94 code (I haven't seen calculations with small basis sets, so I don't know exactly how good it performs), but there exist a theory with supposedly better basis set convergence version in the SYSPRO(?) (can't quite recall) by Lazzeretti and coworkers. There is also the so called gauge invariant approach by Geertsen. Bishop and Cybulski has also the possibility of calculating MP2 magnetizabilities using conventional orbitals. If you are interested in any (or all) of these methods, please let me know, and I will provide you with proper references. Best regards, Kenneth _______________________________________________________________________________ Kenneth Ruud, Ph.d.-student in Chemical Physics at the Department of Chemistry, University of Oslo, Norway. E-mail: kenneth@dalton.uio.no I don't know what the computer language of the year 2000 will look like, but I know it will be called FORTRAN. _______________________________________________________________________________ ============================================================================== [Comment from G.S.] I asked him for the references so that I could add them to the summary. Here they are: ============================================================================== Hi, Georg! I hope you don't mind BiBTeX style, as it is the easiest for me. References to our own work with GIAOs: AUTHOR = {K.Ruud and T.Helgaker and K.L.Bak and P.J{\o}rgensen and H.J.Aa.Jensen}, KEY = {Hartree-Fock limit magnetizabilities from London orbitals}, JOURNAL = {J.Chem.Phys.} , VOLUME = 99 , YEAR = 1993 , PAGES = 3847 } AUTHOR = {K.Ruud and T.Helgaker and K.L.Bak and P.J{\o}rgensen and J.Olsen}, KEY = {Accurate magnetizabilities of the isoelectronic series BeH$^{-}$, BH and CH$^{+}$. The MCSCF-GIAO approach}, JOURNAL = {Chem.Phys.} , VOLUME = 195 , YEAR = 1995 , PAGES = 157 } A nice application showing the strength of GIAOs is: AUTHOR = {K.Ruud and H.Skaane and T.Helgaker and K.L.Bak and P.J{\o}rgensen}, KEY = {Magnetizability of hydrocarbons}, JOURNAL = {J.Am.Chem.Soc.} , VOLUME = 116 , YEAR = 1994 , PAGES = 10135 } We are also soon (K.V.Mikkelsen, K.Ruud and T.Helgaker, Chem.Phys.Lett. 253, p.443 (1996) (May 10 volume)) presenting an application where GIAOs have been combined with the dielectric continuum model. Baders work: AUTHOR = {T.A.Keith and R.F.W.Bader}, KEY = {Calculation of magnetic response properties using a continous set of gauge transformations}, JOURNAL = {Chem.Phys.Lett.} , VOLUME = 210 , YEAR = 1993 , PAGES = 223 } Lazzerettis work: AUTHOR = {S.Coriani and P.Lazzaretti and M.Malagoli and R.Zanasi}, KEY = {On CHF calculations of second-order magnetic properties using the method of continuous transformations of origin of the current density}, JOURNAL = {Theor.Chim.Acta} , YEAR = 1994 , VOLUME = 89 , PAGES = 181 } AUTHOR = {P.Lazzaretti and M.Malagoli and R.Zanasi}, KEY = {Computational approach to molecular magnetic properties by continuous transformation of the origin of the current density}, JOURNAL = {Chem.Phys.Lett.} , VOLUME = 220 , YEAR = 1994 , PAGES = 299 } AUTHOR = {R.Zanasi and P.Lazzaretti and M.Malagoli and F.Piccinini}, KEY = {Molecular magnetic properties within continuous transformations of origin of the current density}, JOURNAL = {J.Chem.Phys.} , VOLUME = 102 , YEAR = 1995 , PAGES = 7150 } Geertsens work: AUTHOR = {J.Geertsen}, KEY = {Origin-independent polarization propagator calculations of magnetizabilities}, JOURNAL = {Chem.Phys.Lett.} , VOLUME = {188}, YEAR = {1992}, PAGES = {326} } Handys work: AUTHOR = {S.M.Colwell and N.C.Handy}, KEY = {The determination of magnetisabilities using density functional theory}, JOURNAL = {Chem.Phys.Lett.} , VOLUME = 217 , YEAR = 1994 , PAGES = 271 } But also look at: AUTHOR = {A.M.Lee and N.C.Handy and S.M.Colwell}, KEY = {The density functional calculation of nuclear shielding constants using London atomic orbitals}, JOURNAL = {J.Chem.Phys.} , VOLUME = 103 , YEAR = 1995 , PAGES = 10095 } In addition there are several other references to applications, and to papers about choices of a common gauge origin. ============================================================================== Martin Kaupp writes: [a few lines deleted] As far as I know, the Oslo group (e.g. K. Ruud) uses SCF- and MCSCF-GIAO extensively for susceptibilities as well. The same holds, I think, for Oddershede et al. within the LORG and SOPPA approaches. Experience of Handy and coworkers with DFT (CDFT-GIAO) are discouraging (unlike what is known for chemical shieldings), probably as the susceptibility probes the long-range behavior of the V_xc functionals. The reference is: A.M.Lee,S.M.Colwell,N.C.Handy Chem.Phys.Lett.1994,229,225. Cf. their paper on CDFT for shieldings: J.Chem.Phys. 1995,103,10095. Gruss, Martin ------------------------------------------------------------------ | Dr. Martin Kaupp | | Max-Planck-Institut fuer Festkoerperforschung, | | Heisenbergstrasse 1, D-70569 Stuttgart, Germany, | | Tel.: country-code+711/689-1532 | | Fax.: country-code+711/689-1562 | | email: kaupp@vsibm1.mpi-stuttgart.mpg.de | | | | and Institut fuer Theoretische Chemie, Universitaet Stuttgart, | | Pfaffenwaldring 55, D-70569 Stuttgart, Germany | | Tel.: country-code+711/685-4399 | | Fax.: country-code+711/685-4442 | | http://www.theochem.uni-stuttgart.de/~kaupp/ | ------------------------------------------------------------------ ============================================================================== <<<<<<<< END OF SUMMARY >>>>>>>>> ============================================================================== Georg Schreckenbach Tel: (Canada)-403-220 8204 Department of Chemistry FAX: (Canada)-403-289 9488 University of Calgary Email: schrecke@zinc.chem.ucalgary.ca 2500 University Drive N.W., Calgary, Alberta, Canada, T2N 1N4 ============================================================================== From owner-chemistry@ccl.net Sun Apr 28 06:14 EDT 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id GAA24117; Sun, 28 Apr 1996 06:14:47 -0400 (EDT) Received: from sangam.ncst.ernet.in for chitra@sscu.iisc.ernet.in by bedrock.ccl.net (8.7.1/950822.1) id GAA19463; Sun, 28 Apr 1996 06:14:36 -0400 (EDT) Received: from iisc.ernet.in (iisc.ernet.in [144.16.64.3]) by sangam.ncst.ernet.in (8.6.12/8.6.6) with SMTP id PAA05695 for ; Sun, 28 Apr 1996 15:46:50 +0530 Received: from sscu.iisc.ernet.in by iisc.ernet.in (ERNET-IISc/SMI-4.1) id AA19756; Sun, 28 Apr 96 11:54:27+0530 Received: by sscu.iisc.ernet.in (ERNET-IISc/SMI-4.1) id XAA08881; Sat, 27 Apr 1996 23:36:21 +0600 Date: Sat, 27 Apr 1996 23:36:21 +0600 From: chitra@sscu.iisc.ernet.in (Ms. Chitra) Message-Id: <199604271736.XAA08881@sscu.iisc.ernet.in> To: chemistry@ccl.net Content-Type: text Content-Length: 1209 Status: RO Dear CCL members, My problem is the following: Just as you have normal modes defined in the solid phase, you can define a set of instantaneous normal modes for a non-rigid fluid-like phase. Basically, if you have a set of N atoms in this fluid, you can write out a ( 3N x 3N )mass-weighted Hessian matrix, whose eigen values yield the force constants corresponding to the instantaneous normal modes. The Hessian matrix elements are defined as the second derivatives of the potential wrt the coordinates. Now, suppose this fluid-like phase is enclosed in a container with whose walls it interacts. The container itself is kept rigid. The potential, in this case, will be a sum of two terms: one due to interactions amongst the fluid particles and another corresponding to interactions between the fluid and the wall. (Let us assume that there are N atoms in the fluid and there are NW wall atoms). Could anyone of you tell me the kind of Hessian matrix that is involved in this case? Any reply will be appreciated. Please address the replies to me at chitra@sscu.iisc.ernet.in. I will summarize to the list. Thank you for your time, Chitra. (chitra@sscu.iisc.ernet.in) From owner-chemistry@ccl.net Fri May 3 00:43 EDT 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id AAA15633; Fri, 3 May 1996 00:43:35 -0400 (EDT) Received: from LV.Levels.UniSA.Edu.Au for CTARG@Levels.UniSA.Edu.Au by bedrock.ccl.net (8.7.1/950822.1) id AAA22223; Fri, 3 May 1996 00:43:32 -0400 (EDT) Received: from Levels.UniSA.Edu.Au by Levels.UniSA.Edu.Au (PMDF V5.0-4 #9510) id <01I49SRTHITS9VURBD@Levels.UniSA.Edu.Au> for chemistry@ccl.net; Fri, 03 May 1996 14:13:28 +0930 From: Date: Fri, 03 May 1996 14:13:28 +0930 Subject: Free Energy of Aluminium Hydroxide species. To: chemistry@ccl.net Message-id: <01I49SRTILEQ9VURBD@Levels.UniSA.Edu.Au> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Content-Length: 288 Status: RO Hi, I recently completed a study of the heats of formation of Al containing hdyroxide species. The program I used was MOPAC with AM1 and PM3. Is it possible to calculate or estimate the Gibbs Free Energy of these speices using this or any other easily available program. Thanks Andrea From nagle@tammy.harvard.edu Thu May 2 18:35 EDT 1996 Received: from tammy.harvard.edu for nagle@tammy.harvard.edu by www.ccl.net (8.7.1/950822.1) id SAA14062; Thu, 2 May 1996 18:35:09 -0400 (EDT) Received: from localhost by tammy.harvard.edu (5.64/10.0) id AA06863; Thu, 2 May 96 18:15:34 -0400 Message-Id: <9605022215.AA06863@tammy.harvard.edu> To: chemistry@www.ccl.net Subject: CHARMM now available for OS/2 platforms. Date: Thu, 02 May 96 18:15:33 -0400 From: "Robert J. Nagle" Content-Type: text Content-Length: 1336 Status: RO The widely used molecular dynamics package, {CHARMM}, is now available for platforms running OS/2 Warp. This version includes support for all of the commonly used features of CHARMM 24 (except for the QM/MM interface). The OS/2 support is available in two different distributions - an executable only (with the necessary parameter files etc.) and a complete source tape. The former is available on a set of floppies or via FTP and requires about 5MB of disk space to install. The latter will be available either by FTP, cartridge tape or DAT. As usual, in order to obtain a copy of CHARMM, a {license agreement} must first be executed with the CHARMM Development Project at Harvard University. The cost for the executable is $220 At least 16MB of RAM are required to run CHARMM under OS/2 - we recommend 24MB or more. On 24MB systems we have succesfully simulated systems up to 14,000 atoms. Performance for molecular dynamics simulations on a 75 MHz Pentium (24 MB) compared with an HP 735 workstation is System #atoms time(PC)/time(HP) alawat 2940 3.85 barnase 10124 4.08 bpti 892 4.16 crambin 396 5.03 mbco 14026 3.94 4.21 More information can be obtained from {http://yuri.harvard.edu/charmm} or by emailing marci@tammy.harvard.edu From jgano@UOFT02.UTOLEDO.EDU Fri May 3 09:52 EDT 1996 Received: from UOFT02.UTOLEDO.EDU for jgano@UOFT02.UTOLEDO.EDU by www.ccl.net (8.7.1/950822.1) id JAA19056; Fri, 3 May 1996 09:52:09 -0400 (EDT) Received: from [131.183.61.24] ("port 1442"@macgano.chem.utoledo.edu) by UOFT02.UTOLEDO.EDU (PMDF V5.0-5 #9050) id <01I49JMR3DAG00IS1G@UOFT02.UTOLEDO.EDU> for chemistry@www.ccl.net; Fri, 03 May 1996 09:52:12 -0500 (EST) Date: Fri, 03 May 1996 09:52:14 -0600 From: jgano@UOFT02.UTOLEDO.EDU (Jim Gano) Subject: HOCQUET's cyclohexadiene - good pedagogical example To: chemistry@www.ccl.net Message-id: MIME-version: 1.0 Content-transfer-encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Content-Length: 3303 Status: RO We had occasion to look at the 1,3-cyclohexadiene problem with AM1 mentioned by Alexandre HOCQUET. It is really interesting and a fine pedagocgical example for students. HOCQUET's conclusion that AM1 gives the wrong conformation, the planar conformation, is not true. However, this is a commonly observed result. The calculation EASILY FINDS THE WRONG CONFORMATION. The wrong conformation is not an energy minimum but rather a maximum at the transition state. That is what makes it so interesting. This is nicely evident by calculating and viewing the IR spectrum, using for example the CAChe system. The IR spectrum of the planar structure contains an absorption at a NEGATIVE frequency. Inspection of the nature of the vibration indicates the distortion necessary to find the proper nonplanar conformation which is lower in energy. >Dear CCLers and Hyperchemers, > >In their molecular mechanics principles review (J. Chem. Ed. , 59, 269-274, >1982) Boyd and Lipkowitz present the conformations of cyclohexa-1,4-diene a= s >an example of supremacy of molecular mechanics upon hand held molecular >models : the dreiding model predicts boat geometry whereas molecular >mechanics calculate it planar. >I do believe that this example is demonstrative, presenting molecular >mechanics to students as a sophisticated hand held model. >Unfortunately, as i tried to minimize cyclohexa-1,4-diene with the MM+ forc= e >field provided by Hyperchem, the results show that the minimum (9.10 >kcal.mol-1) corresponds to a torsion angle between 1,2,3 and 4 carbons of >26=B0, in a boat conformation. The constrained planar structure corresponds= to >9.73 kcal.mol-1 and goes back to the former conformation when constrain is >removed. >Besides, An AM1 semiempirical calculation does find the minimum to be plana= r. >So my questions are : >Does the MM+ forcefield, or the parameters provided in Hyperchem, lack the >accuracy needed to perform this calculation ? >Does any references about molecular mechanics calculations of this molecule >exist ? >Does anybody know the references about calculations, Xray and NMR results >that Boyd and Lipkowitz cite with no references (or, to be honnest, the >reference cited was "in press" : Lipkowitz et al. in J. Org. Chem.) ? >Am i doing something wrong ? > >Thanks in advance for any answers (if somebody is interested, i will >summarize the answers) > >Alexandre Hocquet > >Laboratoire de Chimie Analytique >ESPCI >10, Rue Vauquelin >75231 Paris Cedex 05 >France > >tel : 33 1 40794420 >fax : 33 1 40794425 >email : ahocquet@micronet.fr >ou hocquet@cas.espci.fr >ou hocquet@ens-cachan.fr > > > >--- >Administrivia: This message is automatically appended by the mail exploder: >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinat= or >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 7= 3 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html >--- James E. Gano, Director Instrumentation Center in Arts and Sciences Bowman-Oddy Laboratories University of Toledo Toledo, Ohio 43606 Instrumentation Center : http://www.icenter.utoledo.edu Department of Chemistry: http://www.chem.utoledo.edu 419-530-7847 (419-530-2104) 419-530-4033 (FAX) From polowin@hyper.hyper.com Mon May 6 13:01 EDT 1996 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.7.1/950822.1) id NAA19546; Mon, 6 May 1996 13:00:56 -0400 (EDT) Received: from hyper.hyper.com (hyper.hyper.com [204.50.97.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id NAA15469 for <@www.hyper.com:CHEMISTRY@www.ccl.net>; Mon, 6 May 1996 13:06:44 -0400 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:CHEMISTRY@www.ccl.net id AA03012; Mon, 6 May 96 13:06:41 -0400 Date: Mon, 6 May 96 13:06:41 -0400 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9605061706.AA03012@hyper.hyper.com> To: CHEMISTRY@www.ccl.net Subject: MM+ bug in HyperChem Content-Type: text Content-Length: 1020 Status: RO An obscure bug has been found in the MM+ force field for HyperChem. The effect is that under certain circumstances, HyperChem reads a set of parameters for one torsional angle calculation, and uses the same parameters for another torsional angle as well, instead of getting new parameters. Further details are available on the HyperChem mailing list and on our WWW page (http://www.hyper.com). We would like to thank Alexandre Hocquet for bringing the problem to our attention. We expect to be issuing corrected versions of the MM+ backend to all of our users to correct the problem. Further details will be available soon on our mailing list and WWW site. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/ From Frederic.Bouyer@der.edfgdf.fr Thu May 9 03:03 EDT 1996 Received: from cf01 for Frederic.Bouyer@der.edfgdf.fr by www.ccl.net (8.7.1/950822.1) id DAA18370; Thu, 9 May 1996 03:03:12 -0400 (EDT) Received: from clserv02.edf.fr (clserv02.edf.fr [130.98.118.118]) by cf01 (8.6.12/8.6.12) with ESMTP id JAA08993; Thu, 9 May 1996 09:05:21 +0200 Received: from ret45ab.der.edf.fr (ret45ab.der.edf.fr [192.93.107.28]) by clserv02.edf.fr (8.6.12/8.6.12) with ESMTP id JAA24468; Thu, 9 May 1996 09:02:38 +0200 Received: by ret45ab.der.edf.fr (940816.SGI.8.6.9/940406.SGI.AUTO) id JAA12979; Thu, 9 May 1996 09:00:43 +0200 From: "Frederic Bouyer" Message-Id: <9605090900.ZM12977@ret45ab.der.edf.fr> Date: Thu, 9 May 1996 09:00:06 -0600 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: chemistry@www.ccl.net, CTARG@Levels.UniSA.Edu.Au Subject: Re: CCL:Free Energy of Aluminium Hydroxide species Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Length: 2961 Status: R Dear Andrea, I don't know if you received my message, since the copy to CCL did not arrive. I repost an other copy of my response to your question. Hope you will receive this message, also don't be worried if you receive this message two times. This is to be sure you have it. This could help you. Frederic ================================================================================ Hello Andrea, Yes, it is possible to calculate free enthalpy (or all thermochemical quantities) of species at the temperature you want. But remind that this thermochemical quantities you could calculate refer to the gas compounds. I do not know exactly about COSMO routine, if it could be useful for solvated species (liquid phase), and thermochemistry you might do. For the gas phase however, with MOPAC, you could use the keyword: THERMO, in conjunction with the ROT keyword, you must use. The later corresponds to the symmetry number of the molecule, usefull for the rotational contribution. You can specify the temperature also. You can find a complete description of the thermochemistry of gas species at: http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/FB/MASTER/master_readme.html an old page I wrote few months ago. You could use either Gaussian or Gamess. Both codes can extract thermoquantities you want. But, in any case, you can extract thermoquantities from every code you have - I mean from every structure, symmetry number, frequencies you could compute for the compound under study. If the code you have does not calculate thermochemical functions (like MOPAC), I might recommend the small scripts I wrote with Mathematica, or the Macintosh application (easy to use) for calculating thermochemical functions. Have a look at: http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/FB/software.html and see the MASTER packages (Mathematica scripts) or MacMaster (the Macintosh application). I used DMol, which does not calculate at the present ime thermochemical functions. This is the reason I wrote these programs. Furthermore, you could estimate with these small programs the error of estimating thermochemical quantities, if you change a little bit the structure, or the frequencies, just to see their dependence on the thermochemical functions. For any question about the use of these scripts or the Macintosh program, you can be in touch with my friends: Pascal Hebant : hebant@ext.jussieu.fr Aude Hemery : hemery@ext.jussieu.fr Laurent Joubert: joubert@ext.jussieu.fr and myself. Hope this help. With best regards, Frederic Bouyer -- __________________________________________________________________________ Frederic Bouyer Groupe Chimie Corrosion - RNE-EMA EDF-DER Les Renardieres Tel: (33) 1-60-73-69-65 Route de Sens, Ecuelles, BP1 Fax: (33) 1-60-73-68-89 77250 MORET-SUR-LOING - FRANCE Email: Frederic.Bouyer@der.edfgdf.fr __________________________________________________________________________ From Frederic.Bouyer@der.edfgdf.fr Tue May 7 04:33 EDT 1996 Received: from cf01 for Frederic.Bouyer@der.edfgdf.fr by www.ccl.net (8.7.1/950822.1) id EAA24946; Tue, 7 May 1996 04:33:48 -0400 (EDT) Received: from clserv02.edf.fr (clserv02.edf.fr [130.98.118.118]) by cf01 (8.6.12/8.6.12) with ESMTP id KAA21702; Tue, 7 May 1996 10:35:20 +0200 Received: from ret45ab.der.edf.fr (ret45ab.der.edf.fr [192.93.107.28]) by clserv02.edf.fr (8.6.12/8.6.12) with ESMTP id KAA27722; Tue, 7 May 1996 10:32:45 +0200 Received: by ret45ab.der.edf.fr (940816.SGI.8.6.9/940406.SGI.AUTO) id KAA07290; Tue, 7 May 1996 10:32:07 +0200 From: "Frederic Bouyer" Message-Id: <9605071032.ZM7288@ret45ab.der.edf.fr> Date: Tue, 7 May 1996 10:32:06 -0600 In-Reply-To: "CCL:Free Energy of Aluminium Hydroxide species." (May 3, 2:13pm) References: <01I49SRTILEQ9VURBD@Levels.UniSA.Edu.Au> X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: Subject: Re: CCL:Free Energy of Aluminium Hydroxide species. Cc: chemistry@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Length: 2571 Status: RO Hello Andrea, Yes, it is possible to calculate free enthalpy (or all thermochemical quantities) of species at the temperature you want. But remind that this thermochemical quantities you could calculate refer to the gas compounds. I do not know exactly about COSMO routine, if it could be useful for solvated species (liquid phase), and thermochemistry you might do. For the gas phase however, with MOPAC, you could use the keyword: THERMO, in conjunction with the ROT keyword, you must use. The later corresponds to the symmetry number of the molecule, usefull for the rotational contribution. You can specify the temperature also. You can find a complete description of the thermochemistry of gas species at: http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/FB/MASTER/master_readme.html an old page I wrote few months ago. You could use either Gaussian or Gamess. Both codes can extract thermoquantities you want. But, in any case, you can extract thermoquantities from every code you have - I mean from every structure, symmetry number, frequencies you could compute for the compound under study. If the code you have does not calculate thermochemical functions (like MOPAC), I might recommend the small scripts I wrote with Mathematica, or the Macintosh application (easy to use) for calculating thermochemical functions. Have a look at: http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/FB/software.html and see the MASTER packages (Mathematica scripts) or MacMaster (the Macintosh application). I used DMol, which does not calculate at the present ime thermochemical functions. This is the reason I wrote these programs. Furthermore, you could estimate with these small programs the error of estimating thermochemical quantities, if you change a little bit the structure, or the frequencies, just to see their dependence on the thermochemical functions. For any question about the use of these scripts or the Macintosh program, you can be in touch with my friends: Pascal Hebant : hebant@ext.jussieu.fr Aude Hemery : hemery@ext.jussieu.fr Laurent Joubert: joubert@ext.jussieu.fr and myself. Hope this help. With best regards, Frederic Bouyer -- __________________________________________________________________________ Frederic Bouyer Groupe Chimie Corrosion - RNE-EMA EDF-DER Les Renardieres Tel: (33) 1-60-73-69-65 Route de Sens, Ecuelles, BP1 Fax: (33) 1-60-73-68-89 77250 MORET-SUR-LOING - FRANCE Email: Frederic.Bouyer@der.edfgdf.fr __________________________________________________________________________ From jig@qorg.unizar.es Tue May 7 02:52 EDT 1996 Received: from qorg.unizar.es for jig@qorg.unizar.es by www.ccl.net (8.7.1/950822.1) id CAA24325; Tue, 7 May 1996 02:52:41 -0400 (EDT) Received: by qorg.unizar.es (1.37.109.4/16.2) id AA03424; Tue, 7 May 96 08:52:24 GMT Message-Id: <199605070652.CAA24325@www.ccl.net> From: Jose Ignacio Garcia Subject: G94: IRC calculation To: chemistry@www.ccl.net Date: Tue, 7 May 96 8:52:23 MET Mailer: Elm [revision: 70.85] Content-Type: text Content-Length: 2119 Status: RO Dear CCLers, I am trying to carry out my first IRC calculation with Gaussian 94. You guessed it: the attempt has been unsuccessful! I am using the following keywords: > #MP2=SemiDirect MaxDisk=700000000 6-31G* SCF=DIRECT GEOM=CheckPoint > IRC=(Forward,CalcFC,Internal,StepSize=50) and I recover the following message after a couple of seconds: ..Geometry taken from the checkpoint file... > IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC > Berny reaction coordinate optimization. > FILEIO OPERATION ON NON-EXISTANT FILE. > FILEIO: IOPER= 2 IFILNO(1)= -507 LEN= 8401 IPOS= 0 Q= 270587056 > ) > > dumping /fiocom/, unit = 1 nfiles = 16 sizext = 524288 winblk = 1024 > defal = T lstwrd = 66560 > ...stuff deleted... > dumping /fiocom/, unit = 3 nfiles = 1 sizext = 524288 winblk = 1024 > defal = T lstwrd = 66560 > > number 0 > base 1024 > end 66560 > end1 66560 > wr pntr 1024 > rd pntr 1024 > Error termination in NtrErr: > NtrErr called from FileIO. >Segmentation fault - core dumped >1.1u 0.2s 0:02 46% 0+0k 69+2io 59pf+0w Somebody can tell me what is going wrong? Thank you in advance. Jose Ignacio -- -------------------------------------------------------------------------------- Dr. Jose Ignacio Garcia-Laureiro Phone : 34-(9)76-762077 Departamento de Quimica Organica 761210 Instituto de Ciencia de Materiales de Aragon Fax : 34-(9)76-761159 C.S.I.C.-Universidad de Zaragoza e-mail: jig@qorg.unizar.es E-50009 ZARAGOZA (SPAIN) jig@msf.unizar.es jig@posta.unizar.es -------------------------------------------------------------------------------- "And all this science I don't understand it's just my job five days a week..." ELTON JOHN - Rocket man -------------------------------------------------------------------------------- From jochen@amiga.chemie.uni-konstanz.de Thu May 9 10:14 EDT 1996 Received: from amiga.chemie.uni-konstanz.de for jochen@amiga.chemie.uni-konstanz.de by www.ccl.net (8.7.1/950822.1) id KAA20729; Thu, 9 May 1996 10:14:51 -0400 (EDT) Received: (from jochen@localhost) by amiga.chemie.uni-konstanz.de (8.6.12/8.6.9) id QAA00902 for chemistry@www.ccl.net; Thu, 9 May 1996 16:14:44 +0200 From: Jochen Buehler Message-Id: <199605091414.QAA00902@amiga.chemie.uni-konstanz.de> Subject: Summary: MOLDEN Postscript-Problems To: chemistry@www.ccl.net Date: Thu, 9 May 1996 16:14:44 +0200 (MET DST) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Content-Length: 4096 Status: R Dear CCL'ers, because I recieved a lot of mails from people with the same problem, here is my original query and thereafter the response from the author of MOLDEN (which I've sent a separate query), including the solution. Commenting out the "initgraphics" command in the MOLDEN-generated postscript-file does the trick. It is then possible to scale and rotate the pictures in LaTeX. For rotating the MOLDEN ps-picture to portrait, not landscape representation using e.g. the LaTeX graphicx-package, it is necessary to adjust the bounding box, because the original one then does not fit on the page any more. MOLDEN ps-output is missing a ":" after the %%BoundingBox keyword, which causes ghostview and the various LaTeX-packages not to recognize the BoundingBox. Adding a ":" by hand fixes this (see also bottom of this mail). A big thanks to G. Schaftenaar for his help. Jochen Original Query: --------------- Is there any MOLDEN (3.0,Linux,g77) user out there, who has <> successfully included MOLDEN color-postscript output in <> LaTeX/SliTeX documents ? There seems to be something special with the <> ps-code produced by the program, so that the common graphics-packages <> for TeX do not manage to a) get the BoundingBox right and <> b) cannot scale nor rotate or translate the picture which is <> always shifted out of it's BooundingBox. < for ; Wed, 8 May 96 06:59:50 +0400 (WSU DST) (Smail-3.1.92 1996-Mar-19 #6 built DST-Apr-23) Received: by glas.apc.org via send-mail with stdio id for chemistry-request@ccl.net; Wed, 8 May 96 06:59:23 +0400 (GMT+0400) (Smail-3.1.92 1996-Mar-19 #5 built 1996-Apr-22) Message-Id: Date: Wed, 8 May 96 06:59:23 +0400 (GMT+0400) From: kudrin@glas.apc.org To: chemistry@ccl.net Subject: Materials Wanted Content-Type: text Content-Length: 400 Status: RO Dear Sirs/Madames: I will be very much obliged for any information related to materials which change its shape or volume under some influences (especially if the reverse process is possible). For example: the polymerical thread which change its lenght under electromagnetical influence, polymerical films which change its volume, etc. Truly yours Oleg Kudrin kudrin@glas.apc.org From mcblimts@leonis.nus.sg Tue May 7 22:45 EDT 1996 Received: from nusunix2.nus.sg for mcblimts@leonis.nus.sg by www.ccl.net (8.7.1/950822.1) id WAA06273; Tue, 7 May 1996 22:45:04 -0400 (EDT) Received: from leonis.nus.sg (leonis.nus.sg [137.132.1.18]) by nusunix2.nus.sg (8.7.5/8.7.3) with ESMTP id KAA27147 for ; Wed, 8 May 1996 10:44:52 +0800 Received: from @leonis.nus.sg ([137.132.42.122]) by leonis.nus.sg (8.6.10/8.6.9/CNS-3.5) with SMTP id KAA32490; Wed, 8 May 1996 10:44:51 +0800 Date: Wed, 8 May 1996 10:44:51 +0800 Message-Id: <199605080244.KAA32490@leonis.nus.sg> X-Sender: mcblimts@leonis.nus.sg (Unverified) X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 To: chemistry@www.ccl.net From: Lim Teck Sin Subject: ChemFinder & ISISBase database Cc: mcblawyf@leonis.nus.sg, mcblab43@leonis.nus.sg, mcblab40@leonis.nus.sg Content-Type: text/plain; charset="us-ascii" Content-Length: 196 Status: RO Hi, We would like to link up one of our ISISBASE databases with some data and structures which are in ChemFinder format. Is this possible? Many thanks in advance. best regards - teck sin