From JSMCM@jazz.ucc.uno.edu Wed Oct 9 00:54:16 1996 Received: from jazz.ucc.uno.edu for JSMCM@jazz.ucc.uno.edu by www.ccl.net (8.8.0/950822.1) id AAA15540; Wed, 9 Oct 1996 00:43:21 -0400 (EDT) Received: from jazz.ucc.uno.edu by jazz.ucc.uno.edu (PMDF V5.0-4 #11893) id <01IAF25JNB0O90415P@jazz.ucc.uno.edu> for chemistry@www.ccl.net; Tue, 08 Oct 1996 23:37:48 -0600 (CST) Date: Tue, 08 Oct 1996 23:37:48 -0600 (CST) From: "Dr. Jorge Seminario" Subject: DFT-ACS-SF Addendum To: chemistry@www.ccl.net Message-id: <01IAF25JNKNU90415P@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 Colleague: In addition to the remainder of deadline for abstracts, I would like to inform you that the ACS forms for abstracts can be obtained electronically from the ACS web page at http://www.acs.org Sending a postscript version is also OK. Please find an updated list of invited speakers below. 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 a tentative title 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 October 15, 1996 Speakers who already accepted the invitation are Alonso J. (Spain) Andzelm J. (USA) Baerends E. (Netherlands) 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) Gill P. (UK) Geerlings P. (Belgium) Gill P. (UK) Gonis A. (USA) Gross E. (Germany) Johnson B. (USA) Jones R. (Germany) Jursic B. (USA) Labanowski J. (USA) Levy M. (USA) Lowdin P.(USA, Sweden) Ludena E. (Venezuela) Malkin V. (Slovakia) March N. (UK) Nesbet R. (USA) Norskov J. (Denmark) Pacchioni G. (Italy) Percus J. (USA) Perdew J. (USA) Peterson L. (Sweden) Politzer P. (USA) Roesch N. (Germany) Russo N. (Italy) Sahni V. (USA) Salahub D. (Canada) Sanders F. (USA) Savin A. (France) Seminario J. (USA) St-Amant A. (Canada) Tomasi J. (Italy) Umrigar C. (USA) Van Santen R. (Netherlands) Vela A. (Mexico) From dario@rs5.csrsrc.mi.cnr.it Wed Oct 9 03:54:10 1996 Received: from rs5.csrsrc.mi.cnr.it for dario@rs5.csrsrc.mi.cnr.it by www.ccl.net (8.8.0/950822.1) id DAA20286; Wed, 9 Oct 1996 03:05:49 -0400 (EDT) Received: by rs5.csrsrc.mi.cnr.it (AIX 3.2/UCB 5.64/4.03) id AA16261; Wed, 9 Oct 1996 09:04:02 +0100 Date: Wed, 9 Oct 1996 09:04:02 +0100 From: dario@rs5.csrsrc.mi.cnr.it (Dario Bressanini) Message-Id: <9610090804.AA16261@rs5.csrsrc.mi.cnr.it> To: chemistry@www.ccl.net Subject: CCL: Looking for quantum chemistry problems Hi fellow net-chemists I am compiling a list of "interesting, old-and-new" problems in computational chemistry for "not too big systems", to put on a web site. Please, send your favourite problem, with the necessary pointers to the literature, and a brief description. eligible in the list would be, for example: 1) The He-He system. Is it bound ? what are the experimental findings ? what about the computational point of view? (by the way, it IS bound) 2) the H2+H potential surface. How to compute it with the best accuracy? 3) Cr2: how to treat it? Even problems that were considered difficult in the past but now are solved are eligible Just send what you consider "an interesting problem" The "not too big systems" requirement means that "compute the structure of a 1000-atoms protein from basic princibles" is not eligible. Many thanks in advance. When the Web site is completed, i will post the URL. Dario Bressanini dario@rs5.csrsrc.mi.cnr.it From aboab@chisg2.univ-bpclermont.fr Wed Oct 9 04:15:26 1996 Received: from cicsun.univ-bpclermont.fr for aboab@chisg2.univ-bpclermont.fr by www.ccl.net (8.8.0/950822.1) id DAA20475; Wed, 9 Oct 1996 03:10:18 -0400 (EDT) Received: from chisg2.univ-bpclermont.fr (chisg2.univ-bpclermont.fr [194.214.132.22]) by cicsun.univ-bpclermont.fr (8.6.10/8.6.9) with ESMTP id IAA21510 for <@cicsun.univ-bpclermont.fr:chemistry@www.ccl.net>; Wed, 9 Oct 1996 08:09:37 GMT Received: by chisg2.univ-bpclermont.fr (950413.SGI.8.6.12/950213.SGI.AUTOCF) for chemistry@www.ccl.net id IAA03339; Wed, 9 Oct 1996 08:12:25 +0100 From: "Bettina ABOAB" Message-Id: <9610090812.ZM3337@chisg2.univ-bpclermont.fr> Date: Wed, 9 Oct 1996 08:12:23 +0100 X-Mailer: Z-Mail (3.2.1 6apr95 MediaMail) To: chemistry@www.ccl.net Subject: Mopac93-AM1 calculations using sparkles104 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear netters, I would like to know what are the modifications between Mopac6.0(QCPE) and Mopac93(Fujitsiu) for AM1 calculations using sparkles 104. The same input file give: -for Mopac6.0, Heat of Formation= -952.7641 kcal/mol -for Mopac93, Heat of Formation= -973.3727 kcal/mol There's a big difference between these two results, why? Thank you in advance for any explanation, Bettina ABOAB Labo Chimie Organique Structurale Universite Blaise PASCAL Clermont-Ferrand, France e-mail : aboab@chisg2.univ-bpclermont.fr here is the input file : am1 ef t=3300. noxyz nointer gnorm=0.01 precise finoh7 7 0.000000000000 0 0.000000000000 0 0.000000000000 0 0 0 0 6 1.401528098706 1 0.000000000000 0 0.000000000000 0 1 0 0 6 1.376574010618 1 120.049678850240 1 0.000000000000 0 2 1 0 6 1.455604743372 1 120.561421882227 1 2.049899776727 1 3 2 1 6 1.357868230785 1 118.987771250254 1 9.909914211655 1 4 3 2 6 1.499651231546 1 120.094029265865 1 -1.150939527605 1 5 4 3 6 1.491547160861 1 121.759196468928 1 -180.845487448358 1 2 3 4 8 1.378759124994 1 118.040739763173 1 176.582571345256 1 3 2 1 6 1.522477724279 1 120.967276849382 1 190.743018855295 1 4 3 2 6 1.509909731726 1 113.640077439955 1 161.203570270404 1 5 6 1 1 1.127021641136 1 111.072644809999 1 217.271013151873 1 6 5 4 1 0.998053177614 1 115.052753036532 1 -164.973956341381 1 1 2 3 1 1.118709085294 1 109.683004292837 1 -7.037470382225 1 7 2 3 1 1.118309589275 1 111.026410439990 1 -127.205889261472 1 7 2 3 1 1.118529526769 1 110.191192318158 1 -247.589054078149 1 7 2 3 7 1.555325048004 1 109.274641571249 1 74.409648001720 1 9 4 3 1 1.151915324787 1 109.365512262105 1 -175.559705860505 1 9 4 3 8 1.383883315325 1 111.166555629737 1 80.857396805967 1 10 5 4 15 1.694625629461 1 116.453176310797 1 -129.004911558166 1 18 10 5 8 1.499215024965 1 104.275767592863 1 -41.306873823565 1 19 18 10 8 1.496111567559 1 101.699648040170 1 -280.214440682165 1 19 18 10 8 1.506258627948 1 100.461442347503 1 -160.786380420029 1 19 18 10 1 1.127484288086 1 110.115535426999 1 317.627757933438 1 10 5 4 1 1.131376247492 1 107.917568045679 1 200.433718655114 1 10 5 4 6 1.480107174880 1 113.657680520521 1 31.246520513892 1 16 9 4 1 1.035333187986 1 104.841095675871 1 -212.503284646596 1 16 9 4 6 1.516851415496 1 112.427850918223 1 -183.319355468486 1 25 16 9 1 1.138247748463 1 106.493449454716 1 55.896413565893 1 25 16 9 1 1.125777786709 1 108.531237912158 1 -62.019982969941 1 25 16 9 1 1.117283394259 1 111.579152726854 1 59.002610458886 1 27 25 16 1 1.116462853811 1 108.267509321756 1 178.414433204988 1 27 25 16 1 1.117234836407 1 110.882719134398 1 -62.567463042579 1 27 25 16 17 2.717171790020 1 113.535984985999 1 -66.193860971712 1 1 2 3 104 2.357821855753 1 194.094591503614 1 305.422081975125 1 20 19 18 104 4.536004765007 1 45.329297014585 1 102.653610650220 1 21 19 18 7 1.427413813066 1 114.888097016533 1 -201.666391233073 1 9 16 25 6 1.447602773291 1 120.027184864921 1 73.875116192090 1 36 9 16 6 1.563824412961 1 108.975367352702 1 129.751256050747 1 37 36 9 6 1.540658899954 1 117.371275369945 1 -110.774082262753 1 37 36 9 6 1.508118691239 1 118.071906732953 1 -203.658640632461 1 39 37 38 6 1.523031351228 1 112.613021461242 1 -67.452114715835 1 40 39 37 8 1.267748498311 1 120.133063927442 1 -49.279668443294 1 41 40 39 8 1.274492213406 1 118.757193233705 1 128.335088962233 1 41 40 39 8 1.266871179330 1 119.871990139136 1 -66.510069715588 1 38 37 39 8 1.264666855810 1 117.843625102519 1 111.778052958680 1 38 37 39 1 1.032971820472 1 111.485716424499 1 -93.195847506530 1 16 9 4 1 0.998444386938 1 115.165884883994 1 -68.773491971523 1 36 9 16 1 1.129867736365 1 108.679895703030 1 12.795319728760 1 37 36 9 1 1.124230703498 1 108.366671316685 1 34.038605707801 1 39 37 38 1 1.122744200373 1 106.418297149691 1 -80.864858321005 1 39 37 38 1 1.122830179980 1 108.527482915478 1 174.089327238683 1 40 39 37 1 1.118688454668 1 111.016062021343 1 56.909891307431 1 40 39 37 104 3.803745815164 1 120.899309352990 1 -233.973785408057 1 38 37 39 104 3.734327714564 1 107.457030191134 1 -18.783720676347 1 41 40 39 1 0.978882583064 1 108.377205681795 1 109.012963214791 1 8 3 2 8 7.009677060770 1 108.517142875376 1 -142.614071664959 1 9 4 3 1 0.936297131510 1 188.539646981383 1 167.799748467080 1 56 9 4 0 0.000000000000 0 0.000000000000 0 0.000000000000 0 0 0 0 From tse@ned1.sims.nrc.ca Wed Oct 9 09:13:47 1996 Received: from ned1.sims.nrc.ca for tse@ned1.sims.nrc.ca by www.ccl.net (8.8.0/950822.1) id JAA03623; Wed, 9 Oct 1996 09:01:38 -0400 (EDT) Message-Id: <199610091301.NAA08453@ned1.sims.nrc.ca> From: "Dr. J. S. Tse" Subject: point charge To: chemistry@www.ccl.net Date: Wed, 9 Oct 1996 09:01:34 -0400 (EDT) X-Mailer: ELM [version 2.4ME+ PL11 (25)] Content-Type: text Hi everyone, Are there public domain softwares for fitting the electrostatic potential surface from ab initio calculations to atom or off-site point charge models. Thanks John Tse From M.Biggs@surrey.ac.uk Wed Oct 9 13:13:42 1996 Received: from mailc.surrey.ac.uk for M.Biggs@surrey.ac.uk by www.ccl.net (8.8.0/950822.1) id MAA05665; Wed, 9 Oct 1996 12:28:29 -0400 (EDT) Message-Id: <199610091628.MAA05665@www.ccl.net> Received: from surrey.ac.uk by mailc.surrey.ac.uk id <26408-0@mailc.surrey.ac.uk>; Wed, 9 Oct 1996 17:28:17 +0100 Subject: Database of polycyclic and hetrocyclic compounds To: chemistry@www.ccl.net Date: Wed, 9 Oct 1996 17:28:16 +0100 (BST) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit From: Dr Mark J Biggs Sender: M.Biggs@surrey.ac.uk Hi CCLers, For all those chemists (particulay organic chemists) out there, please forgive in advance but please read on!!!!! I am trying to find a database that lists atleast all the possible polycyclic/hetrocyclic compounds upto about 12 rings and hetroatoms of oxygen, sulphur and nitrogen. Of these hetroatoms, the most important is oxygen as I guess the number of permutations will become large with sulphur included. I have looked in our library and am a little daunted by the 50+ volumes of possible compounds with no apparent global index or heirachy - I am hoping a computer database exists or a good hardcopy index with some sort of listing that starts at 1 ring and no heteroatoms and goes down from there (i.e. something that has done the sorting for a non-organic chemist). Please send requests to me at m.biggs@surrey.ac.uk and I shall summarize. Many thanks Mark Biggs Dept of Chem and Process Eng Surrey University, UK PS: This is linked to computational chemistry!