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 Mime-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) 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 Apparently-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. 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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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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 >*==========================================================================* > > > > >--- >Administrivia: This message is automatically appended by the mail >exploder: >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: >Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net >73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html >--- 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 16:14:14 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id PAA08823; Fri, 11 Oct 1996 15:34:25 -0400 (EDT) Received: from valdivia.uca.uach.cl for raperez@valdivia.uca.uach.cl by bedrock.ccl.net (8.8.0/950822.1) id PAA17167; Fri, 11 Oct 1996 15:34:03 -0400 (EDT) Received: from [200.2.113.90] by valdivia.uca.uach.cl (AIX 3.2/UCB 5.64/4.03) id AA18604; Fri, 11 Oct 1996 15:27:31 -0400 Message-Id: <1.5.4.32.19961011183537.00679f54@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: Fri, 11 Oct 1996 15:35:37 -0300 To: chemistry@ccl.net From: Ramiro Arratia Perez Subject: Physics and Chemistry Nobel Prize Dear Colleagues, I would like to know the names of the scientists in Physics and Chemistry awarded with the 1996 Nobel Prize. Many thanks, Ramiro Arratia-Perez, Ph.D. Instituto de Quimica Universidad Austral de Chile Casilla 567, Valdivia, CHILE Phone: (5663)-221902 Fax: (5663)-221294 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.