From raperez@valdivia.uca.uach.cl Thu Oct 17 09:15:21 1996 Received: from valdivia.uca.uach.cl for raperez@valdivia.uca.uach.cl by www.ccl.net (8.8.0/950822.1) id JAA24566; Thu, 17 Oct 1996 09:13:26 -0400 (EDT) Received: from [200.2.113.90] by valdivia.uca.uach.cl (AIX 3.2/UCB 5.64/4.03) id AA28409; Thu, 17 Oct 1996 09:06:25 -0400 Message-Id: <1.5.4.32.19961017121503.0067d010@valdivia.uca.uach.cl> X-Sender: raperez@valdivia.uca.uach.cl X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 17 Oct 1996 09:15:03 -0300 To: chemistry@www.ccl.net From: Ramiro Arratia Perez Subject: II Workshop of Computational Chemistry.. Dear Colleagues, due to many request here I am enclosing more information regarding this event.. II WORKSHOP OF COMPUTATIONAL CHEMISTRY AND MOLECULAR SPECTROSCOPY Universidad Austral de Chile, Valdivia, CHILE December 9-11, 1996 Scientific Committee: - Ramiro Arratia-Perez (U. Austral, Organizer) - Renato Contreras Ramos (U. de Chile) - Patricio Fuentealba Rozas (U. de Chile) - Juan Sebastian Gomez-Jeria (U. de Chile) - Ricardo Letelier Dominguez (U. de Chile) - Alejandro Toro-Labbe (U. de Chile) - Boris Weiss-Lopez (U. de Chile) TOPICS - Non-relativistic Density Functional Theory (Atomic, molecular, solvent effects) - Relativistic Density Functional Theory (clusters and solid state) - Neural networks - Molecular Dynamics - NMR, ESR and IR-Raman spectroscopy (Theory and applications) - Molecular Pharmacology - Crystal and Ligand Field theory (Applications to roto-vibrational effects) - Non-relativistic ab initio and semiempirical calculations Languages: Spanish and English Showrooms: MERCK-Chile, Silicon Graphics-Chile, John Wiley & Sons Fees: US $ 175 (Academics) US $ 75 (Students) For more information, please contact: Ramiro Arratia-Perez raperez@valdivia.uca.uach.cl Ramiro Arratia-Perez, Ph.D. Instituto de Quimica Universidad Austral de Chile Casilla 567, Valdivia, CHILE Phone: (5663)-221902 Fax: (5663)-221294 From dirkh@Topas.Chemie.Uni-Dortmund.de Thu Oct 17 10:15:23 1996 Received: from mail.Germany.EU.net for dirkh@Topas.Chemie.Uni-Dortmund.de by www.ccl.net (8.8.0/950822.1) id JAA24708; Thu, 17 Oct 1996 09:44:57 -0400 (EDT) Received: by mail.Germany.EU.net with SMTP (5.59+:27/EUnetD-2.6.0.d) via EUnet id PAA29436; Thu, 17 Oct 1996 15:44:54 +0200 Received: from localhost.Uni-Dortmund.DE by Topas.Chemie.Uni-Dortmund.de (AIX 3.2/UCB 5.64/OCB-loki-1.0-31011995) id AA15601; Thu, 17 Oct 1996 15:16:25 +0100 Sender: dirkh@Topas.Chemie.Uni-Dortmund.de Message-Id: <32663FB9.41C6@topas.chemie.uni-dortmund.de> Date: Thu, 17 Oct 1996 15:16:25 +0100 From: Dirk Hoevener Organization: University of Dortmund (Germany), Department of Chemistry X-Mailer: Mozilla 3.0Gold (X11; I; AIX 2) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: IR-intensities and dipole moment Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear netters, I'm looking for a formula for calculating the IR intensities >from the transition dipole moments of organic molecules. Until now I've calculated the dipole moments of the ground state and at the maximum point of the vibration. Perhaps you can help me with this problem (with comments or literature). Yours sincerly Dirk Hoevener -- Dirk Hoevener E-Mail: dirkh@topas.chemie.uni-dortmund.de WWW: http://www.chemie.uni-dortmund.de/~dirkh/dirkh.html From smp21@cornell.edu Thu Oct 17 13:15:24 1996 Received: from postoffice.mail.cornell.edu for smp21@cornell.edu by www.ccl.net (8.8.0/950822.1) id MAA26189; Thu, 17 Oct 1996 12:50:18 -0400 (EDT) Received: from [128.84.245.94] (NEON.CEE.CORNELL.EDU [128.84.245.94]) by postoffice.mail.cornell.edu (8.7.5/8.7.3) with SMTP id MAA15148 for ; Thu, 17 Oct 1996 12:50:12 -0400 (EDT) X-Sender: smp21@postoffice.mail.cornell.edu Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 17 Oct 1996 12:50:21 -0400 To: chemistry@www.ccl.net From: smp21@cornell.edu (Scott Plummer) Subject: Slater Exponents for Potassium All: I am using Hyperchem to model surface interaction of a reaction. Unfortunately, Hyperchem doesn't support potassium unless I manually enter the slater exponents. Does anyone know what the slater values are for potassium or where I could find them? Thanks, scott Plummer smp21@cornell.edu From ep7@dent.okayama-u.ac.jp Fri Oct 11 04:14:07 1996 Received: from deews1.dent.okayama-u.ac.jp for ep7@dent.okayama-u.ac.jp by www.ccl.net (8.8.0/950822.1) id EAA23852; Fri, 11 Oct 1996 04:07:57 -0400 (EDT) From: 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 AA07885; Fri, 11 Oct 96 17:07:22 JST Message-Id: <9610110807.AA07885@deews1.dent.okayama-u.ac.jp> Date: Fri, 11 Oct 1996 17:14:53 +0900 To: Chemistry@www.ccl.net X-Sender: ep7@dent.okayama-u.ac.jp (Unverified) Subject: BSSE 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 ============================================================================ ===== From ccl@www.ccl.net Fri Oct 11 10:14:10 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id JAA25387; Fri, 11 Oct 1996 09:50:32 -0400 (EDT) Received: from gatekeeper.es.dupont.com for fredvc@esalp1.dnet.dupont.com by bedrock.ccl.net (8.8.0/950822.1) id JAA08421; Fri, 11 Oct 1996 09:50:29 -0400 (EDT) From: Received: by gatekeeper.es.dupont.com; id JAA13211; Fri, 11 Oct 1996 09:50:25 -0400 Received: by esds01.es.dupont.com; id AA12641; Fri, 11 Oct 96 09:50:24 -0400 Message-Id: <9610111350.AA12641@esds01.es.dupont.com> Received: from esalp1.dnet; by esds01.dnet; Fri, 11 Oct 96 09:50:24 EDT Date: Fri, 11 Oct 96 09:50:24 EDT To: chemistry@ccl.net Cc: fredvc@esalp1.dnet.dupont.com To: chemistry@ccl.net Subject: COMBUSTION ANALYSIS OF MIXTURES I sent this earlier, but it seems to hav gone astray. If one has a mixture of 2-3 organic compounds (C,H,N,etc.) the percentage of these elements determined by combustion analysis depends on the mole fractions of the components. Hence, if the actual components are known, one can work backwards from the combustion data to quantitatively determine the composition of the mixture. I was wondering if someone had a piece of code lying around to do this??? ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ FREDERIC A. VAN-CATLEDGE Scientific Computing Division || Office: (302) 695-1187 or 529-2076 Central Research & Development Dept. || The DuPont Company || FAX: (302) 695-9658 P. O. Box 80320 || Wilmington DE 19880-0320 || Internet: fredvc@esvax.dnet.dupont.com -------------------------------------------------------------------------------- Opinions expressed in this electronic message should ***> NOT <*** be taken to represent the official position(s) of the DuPont Company. *****> ANY OPINIONS EXPRESSED ARE THE PERSONAL VIEWS OF THE AUTHOR ONLY. <***** ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From shaomeng@helix.nih.gov Fri Oct 11 10:40:10 1996 Received: from helix.nih.gov for shaomeng@helix.nih.gov by www.ccl.net (8.8.0/950822.1) id JAA25379; Fri, 11 Oct 1996 09:47:55 -0400 (EDT) Received: (from shaomeng@localhost) by helix.nih.gov (950413.SGI.8.6.12/8.6.12) id JAA16554; Fri, 11 Oct 1996 09:47:55 -0400 Date: Fri, 11 Oct 1996 09:47:55 -0400 From: Shaomeng Wang Message-Id: <199610111347.JAA16554@helix.nih.gov> To: CHEMISTRY@www.ccl.net Subject: Replies to my question: Synthetic Chemistry List? Cc: shaomeng@helix.nih.gov Dear CCL friends, On Oct. 2, 96, I posted a message on the CCL about Synthetic/Medicinal Chmeistry Lists. I have received a number of replies to my question. I like to thank each of you for your time and information. Here is the collection of all the replies. ****************************************************************************** Dear Dr. Wang, some time ago I posted to CCL a message asking about other mailing lists dealing with chemistry. I received the following list: Listserves, Discussion Lists, and Newsgroups for Chemistry Updated 25 November 1995 ---------------------------------------------------------------------------- E-Mail Servers Based on LISTSERV and Comparable Software NB: The ListWebber software can be used to conduct searches of lists that are based on the LISTSERV software. AMBER is a mail reflector for the molecular mechanics program of the same name. To subscribe, send a request to: amber-request@cgl.ucsf.edu or amber-request@ucsfcgl.bitnet. Messages are sent to amber@cgl.ucsf.edu or amber@ucsfcgl.bitnet. ANALYSIS-L is for discussion of all aspects of analytical science, including techniques, methodologies, etc. To subscribe, send the message: SUBSCRIBE Analysis-L to: maiser@fs4.in.umist.ac.uk. ANCHODD, Medicinal Chemistry/Pharmacy List. Send the message: SUBSCRIBE ANCHODD FIRSTNAME LASTNAME to: listserv@cc.utas.edu.au. APCHEM, Astrophysical Chemistry, is sponsored by the Astrophysical Chemistry Group of the Royal Society of Chemistry to make chemists and astronomers aware of the potential contributions of each group in collaborative projects between astronomy and chemistry. Send a subscription requst to: mailbase@mailbase.ac.uk. Archives are maintained at: http://mailbase.ac.uk ASCHIN-LIST, Asia Pacific Chemical Information List. Send the message subscribe aschin-list firstname lastname to: listserver@nuscc.nus.sg BIOTECH, Biotechnology Discussion List Send the message: SUB BIOTECH Firstname Lastname to: LISTSERV@UMDD.BITNET C2L, Cerius2 Users Discussion List The list is intended to support informal discussion of Molecular Simulations Inc.'s Cerius2. To subscribe, send a request to listproc@msi.com. Distribution address is c2-l@msi.com. CancerNet, National Cancer Institute's Mail Server, is available on the NIH gopher server: gopher.nih.gov. Select #3 Health and Clinical Information and #1 CancerNet infor- mation. Send the message: HELP to: cancernet@icicb.nci.nih.gov. CCOHS-NEWS (Canadian Centre for Occupational Health and Safety) Announcements from CCOHS. Send e-mail to MAJORDOMO@CCOHS.CA with the message: SUBSCRIBE CCOHS-NEWS CCOHS-USERS (Canadian Centre for Occupational Health and Safety) This one is for sharing experiences with CCOHS products. 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CHEMIND-L, the Chemical Structure Indexing Discussion List, serves as a forum for discussion of questions relating to indexing and searching chemical structure information. The full range of indexing techniques, from textual codes to graphi- cal structures, is covered, and there is no restriction on the types of structures. To subscribe, send the message: SUB CHEMIND-L firstname lastname to: LISTSERV@DERWENT.CO.UK CHEMLAB-L is for people interested in chemistry laboratories (both academic and research), students' experiments (high school, college, and university), class room demonstrations, and shows for the public of chemical processes, chemistry stockroom management, lab safety, and small-scale chemical waste-handling procedures. To subscribe, send the message: SUB CHEMLAB-L firstname lastname to: LISTSERV@Beaver.Bemidji.MSUS.edu CHEM-MOD, Modeling Aspects of Computational Chemistry. Send the message: join chem-mod firstname lastname to: mailbase@mailbase.ac.uk. 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Send the message: sub RADCH-L firstname lastname to: LISTSERV@FRCPN11.BITNET REACTIVE is for discussion and exchange of information about air sampling and monitoring of short-lived reactive pollutants. Send the message: subscribe reactive firstname lastname to: LISTSERV@MCGILL1.BITNET SAFETY, The Laboratory Safety List. Send the message: subscribe safety firstname lastname to: listserv@uvmvm OR listserv@uvmvm.uvm.edu. SCODAE, a communications network for pharmacy schools. Send the message: subscribe scodae firstname lastname to: listserv@umab. SHARE-L, Spectroscopic Happenings on Actinides and Rare Earths List. Send the message: subscribe share-l firstname lastname to: listserv@frmop11.cnusc.fr or listserv@frmop11.bitnet. STR-NMR, Structural NMR This is a gateway to bionet.structural-nmr. To subscribe, send the message: subscribe firstname lastname str-nmr to: biosci-server@net.bio.net SUP-COND. Send the message: SUB SUP-COND firstname lastname to: LISTSERV@TAUNIVM or LISTSERV@TAUNIVM.TAU.AC.IL Sybyl Users Group. Send a request to join to: sybylreq@quant.chem.rpi.edu. TOXLIST. Toxlist is an electronic mailing list created for the purpose of generating discussions and disseminating information in the discipline of toxicology. Discussions related to the fields of drug, pesticide, or hazardous waste toxicology, risk assessment and management, analytical toxicology and other areas related to the study of the effects of toxins on man or the environment are welcome. Send the message: SUB TOXLIST firstname lastname to: LISTSERV@CORNELL.EDU UCAIR-lib, Undergraduate Cooperative Access to Information Re- sources, is a forum for discussion of the use of chemical information by students and faculty at the undergraduate level. To join, send the request to: ucair-lib-request@twu.edu with the message: SUBSCRIBE firstname lastname Archives are available at: URL: gopher://venus.twu.edu/11gopher_root%3a%5b_lists._twu- lists%5d Water Science Network (WSN): Physics, Chemistry, and Biology of Water and Aqueous Systems. Send the message: subscribe water firstname lastname to: listserv@gibbs.oit.unc.edu WATOC, World Association of Theoretical Organic Chemists This is a mail exploder which can be joined by sending the mes- sage: subscribe watoc firstname lastname to: listserver@ic.ac.uk There is also an associated World-Wide Web server, which can be accessed as: http://www.ch.ic.ac.uk/watoc.html XPLOR-L, Discussions of Xplor Users. Molecular Simulations Inc.'s X-PLOR is the topic of the list. To subscribe, send a request to: listproc@msi.com Moreover, I got some additional addresses: >Date: Wed, 17 Apr 96 14:28:51 -0400 >From: Joel Polowin >To: Gianluca Sbardella , > chemistry@www.ccl.net >Subject: Re: CCL:G:other mail-lists (Summary) >The information on the HyperChem E-mail list is out of date; to >subscribe, >the correct procedure is to send the message > >subscribe hyperchem > >to 'hyperchem-request@hyper.com'. > >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 6031SCHRADER@vms.csd.mu.edu Thu Oct 3 08:46:13 1996 >Date: Thu, 18 Apr 1996 13:55:27 -0500 (CDT) >From: "David M. Schrader" <6031SCHRADER@vms.csd.mu.edu> >To: ragno@kea.caspur.it, jkl@ccl.net >Subject: Another list > > >Please add the following list to your list of lists: > >POSITRON-L serves chemists, physicists, and materials scientists who use >low-energy positrons in their research, or are interested in positrons. >To >subscribe, send the message SUBSCRIBE POSITRON-L to >MAILSERV@VMS.CSD.MU.EDU. > >=============================================================================== > David M. Schrader > Professor of Chemistry >Department of Chemistry | Telephone numbers: >Marquette University | (414) 288-3332(office) >P.O. Box 1881 | (414) 288-7066(FAX) >Milwaukee, WI 53201-1881, USA | (414) 288-3515 (secretary) > Internet: 6031schrader@vms.csd.mu.edu >=============================================================================== >From mattijs@xs4all.nl Thu Oct 3 08:46:48 1996 >Date: Tue, 23 Apr 1996 19:58:05 +0200 >From: Mattijs Koeberg >To: CHEMISTRY@www.ccl.net >Subject: CCL:photophysics, photochemistry and photobiology discussion >list > >[This message is cross posted to other lists. Excuses for any >duplicates.] > >Dear members of CHEMISTRY, > >I'm pleased to announce the phocet-l discussion-list. >The purpose of this discussion-list is to serve as a forum for discussion >about and information concerning the interesting fields of >Photochemistry, Photophysics and Photobiology and in particular >Photoinduced Charge and Energy Transfer. >People interested in these fields are invited to join and share their >information or questions with others on the list. >Announcements of > - Meetings > - Conferences > - Lectures > - Courses > - Books > - Articles > - Internet sources >are very welcome. > >Subscription is open to everyone interested. >To subscribe send an e-mail message to: Majordomo@uva.nl >and put the following in the body of your message: > >subscribe phocet-l > >With a growing number of participants this discussion-list will get >more valuable, so please forward this message to your colleagues! > >For more information send an e-mail message to owner-phocet-l@uva.nl. > >*==========================================================================* > What do we live for if not to make the world less difficult for each >other >*==========================================================================* I hope this helps. Bye, Gianluca *************************************************************** * * * Dr. Gianluca Sbardella E-mail: ragno@kea.caspur.it * * Dip. Studi Farmaceutici ragno@serifos.caspur.it * * Universita' "La Sapienza" Phone: 39-6-49913814 * * P.le A. Moro, 5 Fax: 39-6-491491 * * 00185 Roma * * ITALY * * * * !!The electronic address is going to be changed into!! * * * * -->r.ragno@caspur.it<-- * * * *************************************************************** Dear Shaomeng Wang, There is an organic chemistry list. Unfortunately, the list is not organized so well as the CCL. If you want to add yourself to this mailing list, you can send mail to "Majordom@extreme.chem.rpi.edu" with the following command in the body of your email message: subscribe orgchem shaomeng@helix.nih.gov The mailing address of the list is: orgchem@extreme.chem.rpi.edu With best regards, Ivar Martin, Ph.D Department of Bioorganic Chemistry Institute of Chemistry Akadeemia tee 15, EE0026 Tallinn, ESTONIA There is a drug/DNA interaction mailing list at Portsmouth. It is a fairly under used service, I suspect because of how specialised it is. I can't find details but can give you the email address of the man who thought of the list : thurstonde@phar.port.ac.uk Hope this is of help. Neil -- Neil Hoare PhD CChem MRSC hoaren@sisko.sci.port.ac.uk Tel : (+44) (0)1705 843623 Centre for Molecular Design Fax : (+44) (0)1705 843722 University of Portsmouth U.K. quit ******************************************************************************** From ccl@www.ccl.net Fri Oct 11 13:14:13 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id MAA26451; Fri, 11 Oct 1996 12:30:03 -0400 (EDT) Received: from london.tcg.anl.gov for shepard@london.tcg.anl.gov by bedrock.ccl.net (8.8.0/950822.1) id MAA13774; Fri, 11 Oct 1996 12:30:01 -0400 (EDT) Received: (from shepard@localhost) by london.tcg.anl.gov (8.6.11/8.6.11) id LAA24441; Fri, 11 Oct 1996 11:26:38 -0500 Date: Fri, 11 Oct 1996 11:26:38 -0500 From: Ron Shepard Message-Id: <199610111626.LAA24441@london.tcg.anl.gov> To: chemistry@ccl.net, lrbu00@xd88.kodak.com Subject: CCL: ROHF and UHF gradients Cc: mckelvey@kodakr.kodak.com >2) A subtle point I think I do not understand... but I think the answer is no. >If one has a converged ROHF open-shell energy, wave function, density, etc, can >one use a gradient code for UHF to get accurate gradients? Again I think not.. >but I would appreciate any comments. If it a high-spin ROHF, then it can be represented as a single determinant wave function and a UHF gradient code could be used. This is not the most efficient way to compute the ROHF gradient, but it would work. You would have to "convert" the wave function representation from the single determinant ROHF to that of the single determinant UHF so that the correct density matrices can be computed. If it is not a high-spin ROHF (e.g. an open-shell singlet, a 3-electron doublet, and so on), then it is not a single determinant wave function and the UHF-based gradient code would need more significant modifications in order to compute the appropriate gradient. -Ron Shepard From ccl@www.ccl.net Fri Oct 11 16:14:30 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id QAA19328; Fri, 11 Oct 1996 16:08:25 -0400 (EDT) Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by bedrock.ccl.net (8.8.0/950822.1) id QAA17792; Fri, 11 Oct 1996 16:08:20 -0400 (EDT) Received: by cbdcom.apgea.army.mil id aa01601; 11 Oct 96 16:00 EDT Date: Fri, 11 Oct 96 15:57:57 EDT From: George R Famini To: chemistry@ccl.net Subject: A (not so) Gentle Reminder Organization: International Programs Office Priority: Normal Message-ID: <9610111557.aa00648@cbdcom.apgea.army.mil> For those of you intending to present papers (both oral and posters) in the Division of Computers in Chemistry at the SF (April) American Chemical Society meeting, abstracts are due by 25 October. For general oral and all posters, abstracts should be sent to me. For oral presentations in symposia, abstracts should be sent to the appropriate symposium organizer. Although I will make every effort to include late submissions, if they are not postmarked by 25 October, I can make no guarentee. George Fmaini COMP Program Chair American Chemical Society Computers in Chemistry Division San Francisco Meeting, April 13-18, 1997 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-5373; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 25, 1996 to respective session or symposium chairpersons. Industrial Applications of Computational Chemistry - Dr. Rick Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice (412)492-5359; email: rickr@ppg.scripps.edu. Dr. Anne Chaka, Lubrizol. Molecular Modeling and Structure Determination of Nucleic Acids - Dr. Neocles B. Leontis, Department of Chemistry, Bowling Green State University, Bowling Green, OH 43403; voice: (419)372-8663; fax: (419)372-9809; email: neocles@rosalind.bgsu.edu. Computational Chemistry on Clusters, MPP’s and Other Non-Traditional Computers -. Dr. Timothy G. Mattson, Intel Supercomputer Systems Division, 5200 N.E. Elam Young Parkway, Mail Stop C06-09, Hillsboro, OR 97124; voice: (503)531-5502; email: tgm@ssd.intel.com. Simulations of Inorganic and Organometalic Materials - Dr. Michael Sennett, Aviamed Corporation, Boston, MA, voice: (508)777-5410. (May be cancelled) Pharmacophore Identification - Dr. Yvonne Martin, Computer Assisted Molecular Design Project, D-47E, AP9A-LL, Abbott Laboratories, One Abbott Park Road, Abbott Park, IL 60064,voice: (708) 937-5362fax: 708 937-2625; email: MARTIN%cmda@randb.abbott.com. Recent Developments in Molecular Simulations Using Density Functional Theory - Dr. Jorge M. Seminario, Department of Chemistry, University of New Orleans, New Orleans, LA 70148, voice: fax: 504-286-6860; email: jsmcm@uno.edu Multivariate Models of Chemical Processes - Dr. Karen Rappaport, Hoechst-Celanese, 86 Morris Ave, Summitt, NJ 07901; voice: (908)522-7868; fax: (908)522-3913; email: kdr1@sumhcc1.hcc.com. Computational Chemistry in Graduate and Undergraduate Education- Dr. Angelo R. Rossi, IBM Research Division, T. J. Watson Research Center,Yorktown Heights, New York 10598: voice: 914-945-3834; Fax: 914-945- 2141; e-mail: rossi@watson.ibm. Artificial Intelligence in Chemistry - Dr. Daniel Dolota, Department of Chemistry, University of Ohio × Polymer Modeling - Wayne L. Mattice, Polymer Science, University of Akron, Akron, OH 44325-3909; voice: (216) 972- 5128; fax: (216) 972-5396; wlm@frank.polymer.uakron.edu. General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671-5373; email: grfamini@apgea.army.mil. From ccl@www.ccl.net Mon Oct 14 10:15:08 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id KAA23028; Mon, 14 Oct 1996 10:13:02 -0400 (EDT) Received: from beba.cesnet.cz for strajbl@silicon.karlov.mff.cuni.cz by bedrock.ccl.net (8.8.0/950822.1) id KAA19986; Mon, 14 Oct 1996 10:12:52 -0400 (EDT) Received: from ns.karlov.mff.cuni.cz (ns.karlov.mff.cuni.cz [193.84.60.3]) by beba.cesnet.cz with SMTP id QAA22135 (8.6.12/IDA-1.6 for ); Mon, 14 Oct 1996 16:12:31 +0200 Received: from silicon.karlov.mff.cuni.cz by ns.karlov.mff.cuni.cz id aa14938; 14 Oct 96 16:07 MESZ Received: by silicon.karlov.mff.cuni.cz (940816.SGI.8.6.9/930416.SGI) for CHEMISTRY@ccl.net id QAA05558; Mon, 14 Oct 1996 16:14:59 -0700 Date: Mon, 14 Oct 1996 16:14:59 -0700 From: Marek Strajbl Message-Id: <199610142314.QAA05558@silicon.karlov.mff.cuni.cz> To: CHEMISTRY@ccl.net Subject: archive entries in g94 output Dear CCL members, I can't make out for which orientation are archive entries (such as force constants, dipole derivatives, ...) in g94 output valid. In fact, the orientation that I got in archive does match nor z-matrix neither standard orientation. I have troubles when trying to use these data (tetrahydrofuran : #blyp/6-31g*/opt/freq) as input for programs performing vibrational analysis. Any hints or comments? Best regards, Marek -- Marek Strajbl Institute of Physics phone: (+422) 2191-1343 Ke Karlovu 5, Praha 2 fax: (+422) 29 67 64 121 16, CZ From ccl@www.ccl.net Tue Oct 15 11:41:12 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id KAA11423; Tue, 15 Oct 1996 10:42:53 -0400 (EDT) Received: from quantix.u-strasbg.fr for devemy@quantix.u-strasbg.fr by bedrock.ccl.net (8.8.0/950822.1) id KAA16724; Tue, 15 Oct 1996 10:42:53 -0400 (EDT) From: Received: by quantix.u-strasbg.fr (AIX 3.2/UCB 5.64/4.03) id AA33662; Tue, 15 Oct 1996 16:43:51 +0200 Date: Tue, 15 Oct 1996 16:43:51 +0200 Message-Id: <9610151443.AA33662@quantix.u-strasbg.fr> To: chemistry@ccl.net Subject: g92 : how to print integrales on MO basis ? Hello, I would like to know how to print in a readable way transformed integrales on MO basis (those used for MP2 and other post-SCF calculations) in gaussian 92. I know how to do it for two-electron integrales on AO basis for the SCF but I would like to use two-electron trasformed integrales on MO basis and I need to read them. I will post a list of reply. Thank you in advance Jerome Devemy Quantum Chemistry Lab. University Louis Pasteur Strasbourg, France From eslone@patriot.net Wed Oct 16 01:15:05 1996 Received: from adams.patriot.net for eslone@patriot.net by www.ccl.net (8.8.0/950822.1) id BAA16203; Wed, 16 Oct 1996 01:08:17 -0400 (EDT) Received: from eslone.erols.com (th-0-4.patriot.net [206.151.9.14]) by adams.patriot.net (8.7.4/8.7.3) with SMTP id BAA00041 for ; Wed, 16 Oct 1996 01:07:05 -0400 Message-ID: <32646DB5.4515@patriot.net> Date: Wed, 16 Oct 1996 01:08:05 -0400 From: "J. Eric Slone" Reply-To: eslone@patriot.net Organization: Scientific Consulting Services To: CHEMISTRY@www.ccl.net Subject: Free Molecular Modeling and Estimation Software Hello fellow CCL'ers... We have a program called Molgen, which previously sold for $299 which we are now giving away... yes, FREE. No catches! This is the same program that we sold, with full modeling, depiction, MM2, conformational analysis, thermodynamic and property estimation, and database capabilities (and much more!) The program runs under MS-DOS, and requires only 640k of memory (of course, more is better.) It ships on 6 3.5" HD disks. To receive your free copy, send a self-addressed, stamped disk mailer ($1.45 US postage required) with $10 to cover disks and handling to the address below. Overseas orders, please include $5 to cover air mail postage; and please make payment in US funds drawn on a US bank. Why are we giving this program away? It's simple, we are not going to develop this package further under the MS-DOS environment. By giving this program away, we are hoping that it will benefit students, educators, and researchers who may otherwise not have this type of software available. Once you have a copy, please feel free to give it to your friends and co-workers. If you wish, you may post it on BBS or web sites. Your order will ship within 3 days of receipt. ___________________________________________________________________ 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 ccl@www.ccl.net Wed Oct 16 13:15:12 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id NAA19615; Wed, 16 Oct 1996 13:00:26 -0400 (EDT) Received: from tlon.unq.edu.ar for seba@tlon.unq.edu.ar by bedrock.ccl.net (8.8.0/950822.1) id NAA14615; Wed, 16 Oct 1996 13:00:21 -0400 (EDT) Received: from pent1.unq.edu.ar (pent1.unq.edu.ar [170.210.73.72]) by tlon.unq.edu.ar (8.8.0/8.6.10) with SMTP id OAA23337 for ; Wed, 16 Oct 1996 14:17:33 -0300 Date: Wed, 16 Oct 1996 14:17:33 -0300 Message-Id: <199610161717.OAA23337@tlon.unq.edu.ar> To: chemistry@ccl.net From: seba@unq.edu.ar (sebastian fernandez) Subject: QM/MM Dear Sr., Recently I read yours coments about QM/MM mixed models. Neil S. Ostlund said yhat Hyperchem implement it. I have work with it but I really need the reference papers about the QM/MM mixed model for Zindo and AM1. Could anybody help me? Sebasti=E1n Fern=E1ndez Alberti Centro de Estudios e Investigaciones Univ. Nacional de Quilmes Saenz Pe=F1a 180, 1876 Bernal, Prov. Buenos Aires Argentina From sals@midway.uchicago.edu Thu Oct 17 14:15:26 1996 Received: from haven.uchicago.edu for sals@midway.uchicago.edu by www.ccl.net (8.8.0/950822.1) id NAA26488; Thu, 17 Oct 1996 13:29:49 -0400 (EDT) Received: from kimbark.uchicago.edu (kimbark.uchicago.edu [128.135.12.52]) by haven.uchicago.edu (8.7.5/8.7.3) with ESMTP id MAA11666 for ; Thu, 17 Oct 1996 12:27:53 -0500 (CDT) Received: (from sals@localhost) by kimbark.uchicago.edu (8.7.5/8.7.3) id MAA00998 for chemistry@www.ccl.net; Thu, 17 Oct 1996 12:28:56 -0500 (CDT) Date: Thu, 17 Oct 96 12:28:56 CDT From: Fred Salsbury To: chemistry@www.ccl.net Subject: DFT functionals Message-ID: Hello, Does anyone know of a DFT program in which one can make your own functionals? I'll summarize replies if people are interested. thanks Fred Salsbury sals@dirac.cchem.berkeley.edu From mcgsw@model.pharm.nwu.edu Thu Oct 17 15:15:30 1996 Received: from relay.acns.nwu.edu for mcgsw@model.pharm.nwu.edu by www.ccl.net (8.8.0/950822.1) id OAA28003; Thu, 17 Oct 1996 14:58:37 -0400 (EDT) Received: from model.pharm.nwu.edu by relay.acns.nwu.edu with ESMTP (1.40.112.4/16.2) id AA214968719; Thu, 17 Oct 1996 13:58:39 -0500 Received: by model.pharm.nwu.edu (940816.SGI.8.6.9/940406.SGI.AUTO) id KAA14485; Thu, 17 Oct 1996 10:43:47 -0700 Date: Thu, 17 Oct 1996 10:43:46 -0700 (CDT) From: "G. Scott Weston" To: CCL Subject: electrostatics calculations for molecular databases Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII CCLers, I would like to calculate electrostatic charges for a ligand database for use in molecular docking. Is AMSOL generally accepted as one of the better approaches for this sort of purpose?? Any feedback re: good or bad experiences with this program or others, comparisons with experimental data, etc. would be appreciated. Thanks, Scott Weston mcgsw@model.pharm.nwu.edu From JSMCM@jazz.ucc.uno.edu Thu Oct 17 15:27:12 1996 Received: from jazz.ucc.uno.edu for JSMCM@jazz.ucc.uno.edu by www.ccl.net (8.8.0/950822.1) id OAA27911; Thu, 17 Oct 1996 14:50:05 -0400 (EDT) Received: from jazz.ucc.uno.edu by jazz.ucc.uno.edu (PMDF V5.0-4 #11893) id <01IAR1AIQQO0906ISX@jazz.ucc.uno.edu> for CHEMISTRY@www.ccl.net; Thu, 17 Oct 1996 13:20:19 -0600 (CST) Date: Thu, 17 Oct 1996 13:20:19 -0600 (CST) From: "Dr. Jorge Seminario" Subject: DFT, ACS, FINAL CALL, San Francisco To: CHEMISTRY@www.ccl.net Message-id: <01IAR1AIRJLU906ISX@jazz.ucc.uno.edu> X-VMS-To: IN%"CHEMISTRY@www.ccl.net" X-VMS-Cc: JSMCM MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT ACS SYMPOSIUM ON DFT - SAN FRANCISCO Dear CCL Members: Please find below the last call for papers for the ACS symposium on DFT next year. Notice that the final deadline for abstracts have been extended until November 4, 1996. If you are interested please send a 150-word abstract in the standard ACS form (electronically or in hard copy) before the deadline. The standard form and all other information regarding the meeting can be obtained from the ACS web site at http://www.acs.org If you have already sent your abstract in a format different to the standard ACS please get the standard form and mail it to me by standard or electronic mail. If you send it by standard mail, please send four copies; by e-mail, the easiest way for me to download the form is as a postscript file (use letter size format, no A4 format please). I can also read the WORD6 file as an attachment to the e-mail. The quality and number of speakers suggest that we will have a productive encounter in San Francisco. I am looking forward to see a you there. With my best regards, Jorge Seminario --------------------------------------------------------------------- CALL FOR PAPERS 213th National American Chemical Society Meeting Computers in Chemistry Division Symposium on Recent Developments in Density Functional Theory: From First Principles to Molecular Dynamics April 13-17, 1997 San Francisco, California Topics of Interest Include Basic and Advanced Theory Computational Techniques Applications to Chemistry, Physics, and Engineering Interested persons please send 150-word abstract in the ACS standard form to: Jorge M. Seminario Department of Chemistry University of New Orleans New Orleans, LA 70148 e-mail: jsmcm@uno.edu Tel: 504-280-7216 Fax: 504-280-6860 Abstracts due by November 4, 1996 Speakers who already accepted the invitation are Alonso J. (Spain) Andzelm J. (USA) Baerends E. (Netherlands) Baroni S. (Italy) Balbuena P. (USA) Bersuker I. (USA) Broclawic E.(Poland) Burke K. (USA) Casida M. (Canada) Castro M. (Mexico) Catlow R. (UK) Chermette H. (France) Cioslowski J. (USA) Delley B. (Switzerland) Dunlap B. (USA) Frisch M. (USA) Geerlings P. (Belgium) Gill P. (UK) Gonis A. (USA) Gonze X. (Belgium) Gross E. (Germany) Harris R. (USA) Head-Gordon M. (USA) Johnson B. (USA) Jones R. (Germany) Jursic B. (USA) Kohn W. (USA) Labanowski J. (USA) Levy M. (USA) Lowdin P.(USA, Sweden) Ludena E. (Venezuela) MacLaren J. (USA) Malkin V. (Slovakia) March N. (UK) Nesbet R. (USA) Norskov J. (Denmark) Pacchioni G. (Italy) Percus J. (USA) Perdew J. (USA) Peterson L. (Sweden) Pickett W. (USA) Politzer P. (USA) Resta R. (Italy) Roesch N. (Germany) Russo N. (Italy) Sahni V. (USA) Salahub D. (Canada) Sanders F. (USA) Savin A. (France) Seminario J. (USA) Sham L. (USA) St-Amant A. (Canada) Tomasi J. (Italy) Umrigar C. (USA) Van Santen R. (Netherlands) Vela A. (Mexico) From dsmith@CTCnet.Net Thu Oct 17 17:15:29 1996 Received: from home.CTCnet.Net for dsmith@CTCnet.Net by www.ccl.net (8.8.0/950822.1) id QAA29138; Thu, 17 Oct 1996 16:58:57 -0400 (EDT) Received: from fock by home.CTCnet.Net (SMI-8.6/SMI-SVR4) id QAA03840; Thu, 17 Oct 1996 16:57:31 -0400 Date: Thu, 17 Oct 1996 16:57:31 -0400 Message-Id: <199610172057.QAA03840@home.CTCnet.Net> X-Sender: dsmith@pop.dasgroup.com X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@www.ccl.net From: dsmith@CTCnet.Net (Douglas A. Smith Ph.D.) Subject: AI and Neural Network Research Groups? I am interested in finding out what academic research groups are involved in developing and using artificial intelligence, neural networks, genetic algorithms, etc. for QSAR and QSPR, for molecular modeling and property prediction, etc. Please respond directly to me; I will summarize if there is sufficient interest. Doug -- Dr. Douglas A. Smith, President and CEO | voice: (814) 262-9091 The DASGroup, Inc. | fax: (814) 262-9337 P.O. Box 5428 | email: dsmith@dasgroup.com Johnstown, PA 15904-5428 | Contract R&D specialists in computational chemistry, process modeling, synthesis and design of novel compounds for chemistry, materials science, and biotechnology. From djh@ccl.net Thu Oct 17 18:15:28 1996 Received: from bedrock.ccl.net for djh@ccl.net by www.ccl.net (8.8.0/950822.1) id RAA29371; Thu, 17 Oct 1996 17:35:10 -0400 (EDT) Received: from xipe.ccl.net for djh@ccl.net by bedrock.ccl.net (8.8.0/950822.1) id RAA29567; Thu, 17 Oct 1996 17:34:58 -0400 (EDT) From: David Heisterberg Received: for djh@ccl.net by xipe.ccl.net (8.6.10/920428.1525) id RAA01850; Thu, 17 Oct 1996 17:34:57 -0400 Date: Thu, 17 Oct 1996 17:34:57 -0400 Message-Id: <199610172134.RAA01850@xipe.ccl.net> To: Chemistry@www.ccl.net, ep7@dent.okayama-u.ac.jp Subject: Re: CCL:BSSE 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