From qojskd@uscmail.usc.es Thu Oct 31 04:17:54 1996 Received: from uscmail.usc.es for qojskd@uscmail.usc.es by www.ccl.net (8.8.2/950822.1) id EAA12414; Thu, 31 Oct 1996 04:15:56 -0500 (EST) Received: from [193.144.74.36] (qolera.usc.es) by uscmail.usc.es (5.67b/1.34) id AA14419; Thu, 31 Oct 1996 10:14:40 +0100 Date: Thu, 31 Oct 1996 10:14:40 +0100 Message-Id: <199610310914.AA14419@uscmail.usc.es> From: "F. Javier Sardina" To: CHEMISTRY@www.ccl.net Subject: Freeware for NMR data processing Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Mailer: POPmail 2.3b5 Dear fellow netters: The newest versions of the freeware NMR data processing programs SwaN-MR (3.2.4 for PowerMacintosh) and MestRe-C (1.1.1 for Windows 95) have just been released. They can be retrieved from any of the following anonymous ftp repositories: SwaN-MR 3.2.4 (for PowerMacintosh): qobrue.usc.es/nmr/SwaN-MR/Swan_mr_324 ftp.uniovi.es/pub/Mac/nmr ftp.rediris.es/software/incoming/science/nmr/swan-mr www.ccl.net/pub/chemistry/software/MAC/Swan-NR For more information check SwaN-MR WWW home page: http://qobrue.usc.es/jsgroup/swan/home.htm MestRe-C 1.1.1 (for PC's with Windows 95): ftp://qobrue.usc.es/pub/nmr/MestRe-C ftp.uniovi.es/pub/win95/nmr ftp.rediris.es/software/incoming/science/nmr/mestrec111 ftp://www.ccl.net/pub/chemistry/software/MS-WINDOWS95/MestRe-C For more information check MestRe-C WWW home page: http://qobrue.usc.es/jsgroup/MestRe-C/MestRe-C.html Happy NMR data processing F. Javier Sardina F. Javier Sardina Phone: 34-81-591085 Departamento de Quimica Organica 34-81-563100. Ext 14234 Universidad de Santiago de Compostela Fax: 34-81-595012 or 34-81-591091 15706 Santiago de Compostela e-mail: qojskd@usc.es SPAIN http://qobrue.usc.es/jsgroup/Js-eng.html From cdac.ernet.in!gadre@parcom.ernet.in Thu Oct 31 10:18:02 1996 Received: from sangam.ncst.ernet.in for cdac.ernet.in!gadre@parcom.ernet.in by www.ccl.net (8.8.2/950822.1) id KAA14634; Thu, 31 Oct 1996 10:09:44 -0500 (EST) Received: (from root@localhost) by sangam.ncst.ernet.in (8.7.5) id UAA03241 for CHEMISTRY@www.ccl.net; Thu, 31 Oct 1996 20:43:37 +0530 (GMT+05:30) >Received: from parcom.UUCP by iucaa (4.1/SMI-4.1) id AA18000; Thu, 31 Oct 96 09:42:01+050 Received: from parcom by sangam.ncst.ernet.in; Thu, 31 Oct 1996 20:43 GMT Received: from parcom.UUCP by iucaa (4.1/SMI-4.1) id AA18000; Thu, 31 Oct 96 09:42:01+050 Received: by parcom.cdac.ernet.in (4.1/SMI-4.1) id AA26175; Thu Oct 31 09:26:05 1996 (GMT + 0530) Date: Thu Oct 31 09:26:05 1996 (GMT + 0530) From: gadre@cdac.ernet.in Message-Id: <9610310356.AA26175@parcom.cdac.ernet.in> To: CHEMISTRY@www.ccl.net Subject: Packing in hydrocarbons Content-Type: text Dear Sirs : Do you have a guess or explanation for the fact that the paraffins pack with their skeletons almost parallel. Further, what is a simple explanation for the fact that even n paraffins have higher MP's than the next odd n-ones? I'll be grateful for your response and references related to my query. Thanks...................................Shridhar Gadre 31.10.96. From joubert@ext.jussieu.fr Thu Oct 31 10:37:02 1996 Received: from shiva.jussieu.fr for joubert@ext.jussieu.fr by www.ccl.net (8.8.2/950822.1) id JAA14446; Thu, 31 Oct 1996 09:33:44 -0500 (EST) Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.7.6/jtpda-5.2) with ESMTP id PAA03110 for ; Thu, 31 Oct 1996 15:32:29 +0100 (MET) Received: from [134.157.11.17] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Thu, 31 Oct 1996 15:32:22 +0100 X-Sender: joubert@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 31 Oct 1996 16:38:05 +0200 To: chemistry@www.ccl.net From: joubert@ext.jussieu.fr (Laurent Joubert) Subject: G94 Cube files visualization Dear Netters, There have been many questions regarding visualization of the data generated by Gaussian 94 Cube files. One way to visualize these files, is to get a great FREEWARE called "SciAn" which is a scientific visualization and animation program for SGI and IBM Risc6000 workstations. You can get it at the following ftp address : ftp.scri.fsu.edu (/pub/SciAn) The last version is a beta one : /pub/SciAn/beta/scian120.tar.Z (This is the one I use). Once you have installed the software, it is easy to convert cube files to the "stf" file format which is readable by SciAn (I have written a small program which can do it, in order to visualize density, electrostatic potential or molecular orbitals). If you have any problem, do not hesitate to contact me. Laurent Joubert ******************************************************** * Laurent JOUBERT (PhD student) * * * * Ecole Nationale Superieure de Chimie de Paris * * Laboratoire d'Electrochimie et de Chimie Analytique * * 11, rue Pierre et Marie Curie * * 75231 PARIS CEDEX 05- FRANCE * * * * Tel : 44-27-66-94 * * Fax : 44-27-67-50 * * * * E-Mail : joubert@ext.jussieu.fr * * http://www.enscp.jussieu.fr * ******************************************************** From PEARLMAN@VAX.PHR.UTEXAS.EDU Thu Oct 31 12:22:32 1996 Received: from VAX.PHR.UTEXAS.EDU for PEARLMAN@VAX.PHR.UTEXAS.EDU by www.ccl.net (8.8.2/950822.1) id MAA15708; Thu, 31 Oct 1996 12:08:39 -0500 (EST) From: Date: Thu, 31 Oct 1996 11:08:37 -0600 (CST) To: CHEMISTRY@www.ccl.net Message-Id: <961031110837.7300@VAX.PHR.UTEXAS.EDU> Subject: What *YOU* can do to help with the future of the CCL Greetings -- Jan Labanowski recently posted a message regarding the future of the CCL. He specifically asked that we NOT take up "CCL-bandwidth" by discussing the various issues "on-line" and I certainly do not intend to ignore his request!! However, Jan made a second request in his message which I fear some CCL-readers might not have seen. "Buried" under 222 lines of very good (but lengthy) justifications was the text: >So now is the reality check... Please contribute as individuals now... >I will of course remind you about the CCL Drive several times. Send the >checks with the amount you consider reasonable to me: > > Jan Labanowski > Ohio Supercomputer Center > 1224 Kinnear Rd > Columbus, OH 43212-1163 > >and make the checks payable to: > > OSC Development Fund (CCL) > >(Not to me personally, since I will not be able to cash them!!!) >You will receive a THANK YOU letter, which you need to keep for your >records, since the contribution IS TAX DEDUCTIBLE and you should deduct >it on your income tax return (Yes, I checked this!!!). Jan also pointed out that the CCL's annual costs (approximately $200,000) could be met if EVERY subscriber contributed $100. Of course, it is not possible for all subscribers to contribute but it provides an indication of the dollar amounts he he hoping to receive from those of us who can make such contributions. I'm sure that contributions in *any* amount will be appreciated. -- Bob Pearlman From ccl@www.ccl.net Thu Oct 31 14:30:48 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.2/950822.1) id OAA16485; Thu, 31 Oct 1996 14:01:04 -0500 (EST) Received: from adams.patriot.net for eslone@patriot.net by bedrock.ccl.net (8.8.2/950822.1) id OAA04692; Thu, 31 Oct 1996 14:01:02 -0500 (EST) Received: from eslone.erols.com (th-0-25.patriot.net [206.151.9.35]) by adams.patriot.net (8.7.4/8.7.3) with SMTP id NAA20398; Thu, 31 Oct 1996 13:58:53 -0500 Message-ID: <3278F750.5DCA@patriot.net> Date: Thu, 31 Oct 1996 14:00:32 -0500 From: "J. Eric Slone" Reply-To: eslone@patriot.net Organization: Scientific Consulting Services X-Mailer: Mozilla 3.0Gold (Win95; U) MIME-Version: 1.0 To: chemistry@ccl.net, CHMINF-L@IUBVM.UCS.INDIANA.EDU Subject: Free Molgen Copy Now ONLINE! Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello again: Molgen is now available from CCL archives as: ftp://www.ccl.net/pub/chemistry/software/MS-DOS/molgen You can also get there via Web http://www.ccl.net/chemistry.html -> CC Archive -> software -> MS-DOS -> molgen A copy of the Users Manual in MS Word 7 format is available from my homepage at: http://www.patriot.net/users/eslone Please feel free to download and distribute this program and manual as you wish (as long as it's for FREE). Although I will not provide technical support on a free program, I am happy to receive comments and suggestions. Please re-post this message on any other chemistry related lists you belong to. Thanks! Eric ___________________________________________________________________ J. Eric Slone 10 years of Serving Scientific Consulting Services the Technical Community 5500 Holmes Run Parkway, Suite 501 Alexandria, Virginia 22304-2851 Phone: (703) 461-7078 mailto:eslone@patriot.net Fax: (703) 751-6639 http://www.patriot.net/users/eslone ___________________________________________________________________ Visit the Tuva Trader Online on our site at: http://www.patriot.net/users/eslone/tuva.htm ___________________________________________________________________ Freelance Technical Writing Software and Multimedia Development Specializing in the Sciences ___________________________________________________________________ From ep7@dent.okayama-u.ac.jp Thu Oct 31 20:17:55 1996 Received: from deews1.dent.okayama-u.ac.jp for ep7@dent.okayama-u.ac.jp by www.ccl.net (8.8.2/950822.1) id TAA18372; Thu, 31 Oct 1996 19:37:39 -0500 (EST) Received: from [150.46.140.80] (yobou2.dent.okayama-u.ac.jp) by deews1.dent.okayama-u.ac.jp (5.67+1.6W/6.4JAIN-1.1) id AA06550; Fri, 1 Nov 96 09:37:01 JST Message-Id: <9611010037.AA06550@deews1.dent.okayama-u.ac.jp> Date: Fri, 1 Nov 1996 09:45:39 +0900 To: chemistry@www.ccl.net From: ep7@dent.okayama-u.ac.jp (=?ISO-2022-JP?B?GyRCQDVCPBsoQg==?=) Subject: CCL:SUMMARY:BSSE Mime-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) I send you a summary of answers about BSSE.　I would like to thank eve rybody for many advices. I hope this summary will help everybody. Masao Masamura Masao Masamura: Dear Sir: I would like to ask about BSSE. (1) In large basis set, how large is BSSE ? (2) In chemical physics letters, 217(1994)48 written by Ernest R. Davidson and Subhas J. Chakravorty, an explanation is provided for the tendency in water and HF dimers for the counterpoise-corrected correlation energy to seem worse than the uncorrected energy. Do you know related paper ? (3) Do you know best method for removing BSSE ? Thank you. ============================================================================ ===== Masao Masamura Okayama University Dental School Department of Preventive Dentistry Fax: 81-86-225-3724 e-mail: ep7@dent.okayama-u.ac.jp ============================================================================ ===== you might find our article on the HF dimer of use: K.A. Peterson and T.H. Dunning, Jr., J. Chem. Phys. 102, 2032 (1995). I believe there is now a general consensus in the literature that the function counterpoise method of Boys and Bernardi is the best way to remove BSSE. best regards, Kirk Peterson -- Kirk A. Peterson Assistant Professor Affiliate Scientist Department of Chemistry & Theory, Modeling, and Simulation Washington State University Environmental Molecular Sciences Laboratory Richland, WA Pacific Northwest National Laboratory Office: (509) 375-6350, (509) 372-7282 Fax: (509) 375-6631 ka_peterson@pnl.gov http://www.tricity.wsu.edu/~kipeters/ Date: Thu, 17 Oct 96 17:19:44 -0230 From: cory@bohr.chem.mun.ca (Cory C. Pye) To: ep7@dent.okayama-u.ac.jp Subject: BSSE 1) Usually not very big. 2) I am not familiar with this paper, but I will look it up. 3) I personally feel that the CHA method is the best way to remove BSSE. You may wish to have a look at C. C. Pye et al, JMS (Theochem), 307 (1994) 239 where we calculate BSSE for 46 basis sets from STO_3G up to quadruple zeta for 8 systems, using both CHA and Boys-Bernardi counterpoise method. There are a few references in here that may be useful. -Cory ************* ***************** ! Cory C. Pye *** ** ** ** ! Graduate Student and Unpaid Sys Admin ** * **** ! Theoretical and Computational Chemistry ** * * ! cory@bohr.chem.mun.ca ** * * ! http://www.ucs.mun.ca/~cory/index.html *** * * ** ! ***************** ! Les Hartree-Focks ************* ! (Apologies to Montreal Canadien Fans) Date: Thu, 17 Oct 1996 22:03:03 +0100 From: Marc Prosenc Apparently-To: ep7@dent.okayama-u.ac.jp hi masao, to avoid BSSE try to maximize your base-set. if you already know which atoms have a superposition error, put polarisation functions to these atoms to describe the electron distribution correct. greetings marc From: David Heisterberg Date: Thu, 17 Oct 1996 17:34:57 -0400 To: Chemistry@www.ccl.net, ep7@dent.okayama-u.ac.jp Subject: CCL:BSSE Sender: Computational Chemistry List Errors-To: ccl@www.ccl.net Precedence: bulk Masao Masamura writes: > I would like to ask about BSSE. There is an interesting paper by van Duijneveldt et.al. in Chemical Reviews 94, 1873 (1994). They argue rather strongly that counterpoise correction is the way to go. They are also "forced to conclude that this new definition of BSSE [Davidson and Chakravorty] is superfluous, and one may only hope that its introduction will not further increase the confusion surrounding the CP recipe." It's a spirited review! Dave Heisterberg -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: djh@ccl.net -- Original Sender From: Address: djh@ccl.net 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 Date: Fri, 18 Oct 1996 09:28:33 +0200 From: hutschka@quantix.u-strasbg.fr To: ep7@dent.okayama-u.ac.jp Subject: Re: CCL:BSSE Masao, In theory, the larger your basis set is the smaller will be the counterpoise correction to the interaction energy between your fragments. At my knowledge, the counterpoise correction is the most accepted correction to avoid BSSE. Ypu can take a look at the review by Van Duijneveldt: State of the art in countepoise theory, Van Duijneveldt et al., Chem. Rev., 1994, 1873-1885. Regarding to the paper of Davidson et al. you can take a look at: Kallies, Mitzner, J. Mol. Model., 1995, 1, 68-78 The paper deal with proton transfer in hydrogen bonded system and talk about BSSE evaluated at various level including MP2. http://derioc1.organik.uni-erlangen.de/info/JMOLMOD/papers/papers.html I hope this will help you. Francois ============================================================================= Fran苡is HUTSCHKA Ph.D. Student in Quantum Chemistry Laboratoire de Chimie Quantique UPR 139 du CNRS 4, rue Blaise Pascal Phone: (33).88.41.60.32 67000 STRASBOURG Fax: (33).88.61.20.85 FRANCE E-Mail: hutschka@quantix.u-strasbg.fr ============================================================================ = Date: Fri, 18 Oct 96 10:23:45 +0200 From: aldert@chemde4.leidenuniv.nl (Aldert Westra Hoekzema) To: Subject: Re: CCL:BSSE Hi Masao, Regarding your questions about BSSE I do not consider myself qualified to give my opinion, but I can recommend the following article: "State of the Art in Counterpoise Theory" F.B. van Duijnevelt, J.G.C.M. van Duijnevelt & J.H. van Lenthe, Chem. Rev. 94 (1994), 1873-1885. Kind greetings, Aldert ------------------------------------------- A.J.A. Westra Hoekzema Conformational Analysis (Organic Chemistry) Leiden Institute of Chemistry, Gorlaeus Laboraties, Leiden University P.O. Box 9502, 2300 RA Leiden The Netherlands Phone : +31 715274505 Fax : +31 715274488 E-mail: aldert@chemde4.LeidenUniv.nl ------------------------------------------- From: mbdpsrl Subject: BSSE To: ep7@dent.okayama-u.ac.jp Date: Fri, 18 Oct 1996 09:38:01 +0100 (BST) X-Mailer: ELM [version 2.4 PL24alpha3] Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 719 Dear Dr. Masamura, I hope you don't mind me emailing you directly. I was in a similar position to you last year, as I did not know very much about BSSE.Also I am not a specialist in computational chemistry which made things very difficult to understand. I did alot of reading about this as it directly affected my work but there is a GREAT deal of controversy over BSSE and how it is dealt with. If you wish I will send you a list of my papers that I found regarding the subject, also please search through the archives of the CCL lists and there should be some information there. Best wishes, Robert V. Law, Dept. of Chemistry, University of Manchester, Manchester M13 9PL U.K. email:mbdpsrl@afs.mcc.ac.uk Date: Fri, 18 Oct 1996 08:56:12 -0400 (EDT) From: "Subhas J. Chakravorty" X-Sender: rahsjc@walrus.sh.rohmhaas.com To: Chemistry@www.ccl.net Subject: CCL:BSSE Sender: Computational Chemistry List Errors-To: ccl@www.ccl.net Precedence: bulk On Thu, 17 Oct 1996, David Heisterberg wrote: > Masao Masamura writes: > > I would like to ask about BSSE. > > There is an interesting paper by van Duijneveldt et.al. in > Chemical Reviews 94, 1873 (1994). They argue rather strongly > that counterpoise correction is the way to go. They are also > "forced to conclude that this new definition of BSSE [Davidson > and Chakravorty] is superfluous, and one may only hope that its > introduction will not further increase the confusion surrounding > the CP recipe." It's a spirited review! > > Dave Heisterberg There are a couple of comments and replies on our paper in CPL which may be of interest. Feller, DelBene and Dunning groups have been studying the dimers, their studies and results are relevant. Subhas J. Chakravorty, sjchakravorty@rohmhaas.com (215)-619-5481 Rohm and Haas Company Spring House, PA-19447 ************************************************************************** Disclaimer : Opinions in the above text are not of Rohm and Haas Company + ************************************************************************** -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: rahsjc@rohmhaas.com -- Original Sender From: Address: rahsjc@rohmhaas.com 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 . .