From ypwitkow@cyf-kr.edu.pl Wed Dec 18 04:10:30 1996 Received: from info.cyf-kr.edu.pl for ypwitkow@cyf-kr.edu.pl by www.ccl.net (8.8.3/950822.1) id DAA22064; Wed, 18 Dec 1996 03:26:01 -0500 (EST) Received: from kinga.cyf-kr.edu.pl (5294@kinga.cyf-kr.edu.pl [149.156.4.10]) by info.cyf-kr.edu.pl (8.8.4/8.8.4) with ESMTP id JAA26587 for ; Wed, 18 Dec 1996 09:25:58 +0100 (MET) Received: (from ypwitkow@localhost) by kinga.cyf-kr.edu.pl (8.8.4/8.8.4) id JAA16124; Wed, 18 Dec 1996 09:25:53 +0100 (MET) From: Lucyna Kunert-Witkowska Message-Id: <199612180825.JAA16124@kinga.cyf-kr.edu.pl> Subject: MOPAC 93 on HP or SGI To: chemistry@www.ccl.net Date: Wed, 18 Dec 1996 09:25:52 +0100 (MET) Cc: ypwitkow@kinga.cyf-kr.edu.pl (Lucyna Kunert-Witkowska) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Dear all, According to letter from James Steward about bugs in Mopac 7 our centre was looking for Mopac 93. We asked QCPE but they have only SUN workstation version. We are looking for SGI or HP workstations version. Is these versions available or may be porting Mopac 93 to another system is easy? Any advice will be appreciated. Best regards, Lucyna Witkowska -- /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ Lucyna Witkowska Academic Computer Centre ypwitkow@cyf-kr.edu.pl CYFRONET-Krakow, http://www.cyf-kr.edu.pl/~ypwitkow/ Nawojki 11,30-950 Krakow,Poland From tes@csd.uwm.edu Wed Dec 18 06:10:24 1996 Received: from batch1.csd.uwm.edu for tes@csd.uwm.edu by www.ccl.net (8.8.3/950822.1) id FAA22817; Wed, 18 Dec 1996 05:52:51 -0500 (EST) Received: from alpha2.csd.uwm.edu (tes@alpha2.csd.uwm.edu [129.89.169.2]) by batch1.csd.uwm.edu (8.8.4/8.6.8) with ESMTP id EAA23264 for ; Wed, 18 Dec 1996 04:52:53 -0600 (CST) Received: (tes@localhost) by alpha2.csd.uwm.edu (8.8.4/8.6.8) id EAA31135 for chemistry@www.ccl.net; Wed, 18 Dec 1996 04:52:52 -0600 (CST) From: Thomas E Sorenson Message-Id: <199612181052.EAA31135@alpha2.csd.uwm.edu> Subject: CCL:Port of Columbus to LINUX To: chemistry@www.ccl.net Date: Wed, 18 Dec 1996 04:52:52 -0600 (CST) X-Mailer: ELM [version 2.4 PL24alpha3] Content-Type: text Has anyone ported the Columbus Program System to LINUX? Please reply to me via e-mail at tes@alpha2.csd.uwm.edu. Thanks. From Frederic.Bouyer@der.edfgdf.fr Wed Dec 18 06:25:40 1996 Received: from cf01 for Frederic.Bouyer@der.edfgdf.fr by www.ccl.net (8.8.3/950822.1) id FAA22761; Wed, 18 Dec 1996 05:35:06 -0500 (EST) Received: from clserv02.edf.fr (clserv02.edf.fr [130.98.118.118]) by cf01 (8.6.12/8.6.12) with ESMTP id LAA29710 for ; Wed, 18 Dec 1996 11:37:13 +0100 Received: from ret45ab.der.edf.fr (ret45ab.der.edf.fr [192.196.125.12]) by clserv02.edf.fr (8.6.12/8.6.12) with ESMTP id LAA22930 for <@mailhost.der.edf.fr:chemistry@www.ccl.net>; Wed, 18 Dec 1996 11:33:13 +0100 Received: by ret45ab.der.edf.fr (940816.SGI.8.6.9/940406.SGI.AUTO) for chemistry@www.ccl.net id LAA02604; Wed, 18 Dec 1996 11:32:39 +0100 From: "Frederic Bouyer" Message-Id: <9612181132.ZM2602@ret45ab.der.edf.fr> Date: Wed, 18 Dec 1996 11:32:38 +0100 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: chemistry@www.ccl.net Subject: Crystallographic structures of spinels Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Netters, I would like to have the coordinates for the crystallographic structure of an **inverse** spinel (please not a normal spinel). Any suggestions as to where I could find this information or a file of one structure (any readable file format), would be highly appreciated. Many thanks in advance. 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 andreas@majestix.msp.univie.ac.at Wed Dec 18 08:10:26 1996 Received: from majestix.msp.univie.ac.at for andreas@majestix.msp.univie.ac.at by www.ccl.net (8.8.3/950822.1) id HAA23267; Wed, 18 Dec 1996 07:46:45 -0500 (EST) Received: by majestix.msp.univie.ac.at (940816.SGI.8.6.9/940406.SGI.AUTO) for chemistry@www.ccl.net id NAA20343; Wed, 18 Dec 1996 13:45:21 +0100 From: "Andreas Parusel" Message-Id: <9612181345.ZM20339@majestix.msp.univie.ac.at> Date: Wed, 18 Dec 1996 13:45:17 +0100 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: Conference Preannouncement: Horizons in Hydrogen Bond Research Mime-Version: 1.0 Content-Type: multipart/mixed; boundary="PART-BOUNDARY=.19612181345.ZM20339.msp.univie.ac.at" --PART-BOUNDARY=.19612181345.ZM20339.msp.univie.ac.at Content-Description: Text Content-Type: text/plain ; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable X-Zm-Decoding-Hint: mimencode -q -u Dear CCL'ers. I want to inform you about a conference organized by our institute in 1997: Further informations can be recieved via: http://majestix.msp.univie.ac.at/~horizons XIIth Conference-Workshop Horizons in Hydrogen Bond Research Sporthotel Nieder=F6blarn Styria, Austria September 21 - 26, 1997 General Information You are cordially invited to take part in the XIIth Conference-Workshop "Horizons in Hydrogen Bond Research" to be held at the Sporthotel Nieder=F6blarn, located in th= e alpine region of the Niedere Tauern in Styria, Austria, from September 21 - 26, 1997. Scope and Program The scientific program will reflect current hydrogen bond research with particular emphasis on dynamics studies as well as on biological systems and advanced materials.= The scientific program will include oral and poster contributions and invited lectures, highligh= ting selected topics, among others: Theoretical aspects of hydrogen bonding Hydrogen bond research by modern spectroscopy Gas phase spectroscopy on hydrogen-bonded dimers and clusters Dynamics in vibronically and electronically excited states Hydrogen bonding in biological systems, advanced materials, and mole= cular recognition chemistry Conference Site and Accomodation The workshop will be held at the Sporthotel in Nieder=F6blarn in Styria, = Austria. The village is situated in the charming valley of the Enns inbetween the Niedere Tauern = in the south and the Dachstein area in the north. It is easily reached by train from Salzburg,= Linz and Vienna. The Sporthotel is a state-owned resort and provides lodging and full boar= d and all the necessary conference facilities. Pre-Registration and Second Circular The registration fee is 3800.-- ATS and covers lodging and full board fro= m Sunday, Sept. 21, evening to Friday, Sept. 26, lunch. To obtain the second circular, pre-registration should be sent not later than February 28, 1997 to: Dr. Gottfried K=F6hler Institut f=FCr Theoretische Chemie und Strahlenchemie University of Vienna Althanstra=DFe 14 A-1090 Vienna, Austria horizons@majestix.msp.univie.ac.at Tel.: 0043-1-31336 1574 or 1580 Pre-registration can also be done by FAX: 0043-1-31336 790 Online pre-registration at the WWW is available here. International Advisory Board A.J. Barnes A. Potier S. Bratos H. Ratajczak G.S. Denisov C. Sandorfy D. Hadzi L. Sobczyk L. Kimtys N.D. Sokolov J. Kroon S. Vinogradov W.A.P. Luck M. Wiewiorowski Y. Marechal Th. Zeegers-Huyskens I. Olovson G. Zundel W.B. Person Organizing Committee P. Schuster G. Grabner A. Karpfen G. Koehler W. Mikenda W. Robien P. Wolschann -- = =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D _/_/ _/_/ andreas@majestix.msp.univie.ac.at =3D= _/ _/_/ _/ andreas@phys-chemie.uni-wuerzburg.de =3D= _/ _/_/ _/ parusel@aries.scs.uiuc.edu =3D= _/_/ _/_/ http://majestix.msp.univie.ac.at/~andreas =3D= =3D= Andreas Parusel =3D= Department of Theoretical Chemistry and Radiation Chemistry =3D= = Althanstr. 14 A-1090 Vienna =3D= Tel +43 1 31336 1572 Fax +43 1 31336 790 =3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D --PART-BOUNDARY=.19612181345.ZM20339.msp.univie.ac.at-- From dsmith@CTCnet.Net Wed Dec 18 12:10:35 1996 Received: from home.CTCnet.Net for dsmith@CTCnet.Net by www.ccl.net (8.8.3/950822.1) id LAA24920; Wed, 18 Dec 1996 11:30:12 -0500 (EST) Received: from fock by home.CTCnet.Net (SMI-8.6/SMI-SVR4) id LAA05150; Wed, 18 Dec 1996 11:27:22 -0500 Date: Wed, 18 Dec 1996 11:27:22 -0500 Message-Id: <199612181627.LAA05150@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: solvation by ethylene glycol OK, gang, here is a hard one... I would like to look at the solvation of various small organic molecules in ethylene glycol. I am expecting hydrogen bonding to be significant in some systems. Therefore, I am not sure that simply using a dielectric constant for ethylene glycol, or a continuum model (Tomalia, reaction field, etc.) that uses only molecular shape, charge, and dielectric without accounting for explicit interactions will really be of use. What programs and/or methods are there that might be of use and reasonable accuracy? I am open to MD or MC with explicit solvent (although I am not sure that anyone has developed a good box of ethylene glycol -- too many problems with intramolecular hydrogen bonding and getting the torsional potential right). I am also open to continuum methods if they will handle the hydrogen bonding (GBSA, AMSOL -- but I don't think the parameterization for ethylene glycol has been done). Or, of course, anything else that I haven't mentioned or thought of. Doug -- Dr. Douglas A. Smith, President and CEO | voice: (814) 255-7859 The DASGroup, Inc. | fax: (814) 255-3517 1732 Lyter Drive, 2nd Floor | email: dsmith@dasgroup.com Johnstown, PA 15905 | WWW: http://www.dasgroup.com Contract R&D specialists in modeling, simulation, synthesis and risk assessment for chemistry, materials science, and biotechnology. From bauer@organik.uni-erlangen.de Wed Dec 18 12:43:59 1996 Received: from faui45.informatik.uni-erlangen.de for bauer@organik.uni-erlangen.de by www.ccl.net (8.8.3/950822.1) id MAA25159; Wed, 18 Dec 1996 12:00:37 -0500 (EST) Received: from derioc1.organik.uni-erlangen.de (derioc1.organik.uni-erlangen.de [131.188.128.1]) by uni-erlangen.de with SMTP id SAA10605 (8.7.6/7.5c-FAU); for ; Wed, 18 Dec 1996 18:00:22 +0100 (MET) Received: (from bauer@localhost) by organik.uni-erlangen.de id SAA17539 (8.6.12/7.4f-FAU);; Wed, 18 Dec 1996 18:00:08 +0100 From: Walter Bauer Message-Id: <199612181700.SAA17539@derioc1.organik.uni-erlangen.de> Subject: Erlangen Conference 1997 To: chemistry@www.ccl.net Date: Wed, 18 Dec 1996 18:00:07 +0100 (MET) Cc: bauer@organik.uni-erlangen.de (Walter Bauer) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit Dear CCLers, I'd like to direct your attention to the Second International Conference on the Chemistry of the Alkali and Alkaline Earth Metals which will take place in Erlangen (Germany), September 17-20, 1997. Detailed information is given below. Merry Christmas to everybody! Walter Bauer bauer@organik.uni-erlangen.de --------------------------------------------------------------------------- University of Erlangen-Nuremberg Institute of Organic Chemistry ---------------------------------------------------------------------------- Conference information is available on our WWW mirror sites: http://www.organik.uni-erlangen.de/research/NMR/c97.html (Germany) http://paul.chem.uga.edu/www.wbauer/c97.html (US) ---------------------------------------------------------------------------- Second International Conference on the Chemistry of the Alkali and Alkaline Earth Metals September 17 - 20, 1997 Erlangen, Germany ---------------------------------------------------------------------------- Organizers Paul von Rague Schleyer and Walter Bauer, University of Erlangen-Nuremberg, Germany Location Institute of Organic Chemistry, University of Erlangen-Nuremberg, Henkestrasse 42, D-91054 Erlangen, Germany. Erlangen is located in Northern Bavaria, ca. 170 km north of Munich, ca. 180 km east of Frankfurt, and 15 km north of Nuremberg. Local Committee * Walter Bauer, Chairman * Tim Clark * Rudi van Eldik * Frank Hampel * Andreas Hirsch * Nico J. R. van Eikema Hommes Advisory Board * Hans Bock * David B. Collum * Reinhard W. Hoffmann * Hans Reich * Ron Snaith * Dietmar Stalke * Paul G. Williard Plenary Lecturers * Gernot Boche * Hans Bock * Dieter Seebach * Ron Snaith Invited Speakers * Friedrich Bickelhaupt * Lambert Brandsma * William Clegg * David B. Collum * Ojvind Davidsson * Ulf Edlund * Harald Guenther * Reinhard W. Hoffmann * Nico J. R. van Eikema Hommes * Dieter Hoppe * Gerhard W. Klumpp * Adalbert Maercker * Colin Marsden * Hans Reich * Dietmar Stalke * Andrew Streitwieser * Paul G. Williard * Dominic S. Wright ---------------------------------------------------------------------------- General Information The Second International Conference on the Chemistry of the Alkali and Alkaline Earth Metals succeeds the First Conference held in Cambridge, England, in September 1994. The Conference will be organized by Paul von Ragui Schleyer and Walter Bauer (both Erlangen). Two events will contribute to the scope of the Conference: the 100th birthday of Georg Wittig and the impending retirement of Paul Schleyer from Erlangen. The Conference will be limited to a total of ca. 180 persons. Scope and Scientific Program The Conference, consisting of plenary and invited lectures, will focus on experimental and theoretical results of all aspects of the chemistry of alkali and alkaline earth metals. Posters will be exhibited in the Institute's near-by Computer Chemistry Center. Conference Facilities and Social Events The Conference will begin with a welcome mixer at the Foyer of the Institute of Organic Chemistry on Wednesday evening, September 17. Lectures will be given in the main lecture hall of the Institute. The conference dinner on Friday will be held in the Computer Chemistry Center, an 8 min. walk from the Institute. The Conference will end on Saturday evening, September 20, 1997. Click here to look up the conference locations on a city map (940k, .gif). Accommodation Hotel reservations can be made via the Erlangen tourist office. Forms will be supplied in the second circular to those who have pre-registered. The prices per night for a single bed room range between DM 70.- to 120.- for economy and DM 130.- to 200.- for luxury hotels. Many hotels in Erlangen are within walking distance of the Institute and the Computer Chemistry Center. Transport Travel by air: Erlangen may be reached easily via the nearby Nuremberg airport (ca. 15 km). Taxis to Erlangen cost ca. DM 50 = US $ 34. Cars may be rented at Nuremberg airport for those who plan sightseeing. Travel by train: There is train service from Frankfurt airport to Erlangen via Nuremberg. German "Intercity" lines lead to Erlangen and to Nuremberg where connections to Erlangen depart every 20 - 30 min. Detailed schedules will be provided to those who pre-register. Travel by car: Participants may reach Erlangen easily via the Autobahn A73. This connects to the A9 from Berlin, the A9 from Munich, or the A3 from Frankfurt. Detailed information will be provided to those who pre-register. Tourist Information Erlangen has ca. 100,000 inhabitants and is near the beautiful "Frankonian Switzerland" ("Fraenkische Schweiz") landscape. Lovely medieval towns like Bamberg, Bayreuth, Rothenburg ob der Tauber, Wuerzburg, and Regensburg are close by. The famous Munich "Oktoberfest" will start on September 20, 1997. Climate and Weather The climate in Erlangen is fairly mild in mid September. The average temperatures are ca. 15 oC, ranging from 10 to 22 oC during the day. Rainy days are not unusual during Fall in Germany. Exhibitions and Sponsorships Scientific books, software, computers, and labware will be exhibited during the Conference. Sponsors are cordially invited to participate. Language The Conference language will be English. ---------------------------------------------------------------------------- Pre-registration via WWW You may pre-register via WWW by filling out the pre-registration form which is available on: http://www.organik.uni-erlangen.de/research/NMR/c97prereg.html Pre-registration deadline will be March 31, 1997. The 2nd and final circular and the main registration form will be mailed automatically to those who have pre-registered. ---------------------------------------------------------------------------- Participants List A list of pre-registered participants may be looked up under: http://www.organik.uni-erlangen.de/research/NMR/c97prepart.html ---------------------------------------------------------------------------- Lecture Titles The titles of the lectures may be looked up under: http://www.organik.uni-erlangen.de/research/NMR/c97titles.html ---------------------------------------------------------------------------- Poster Titles Titles of scheduled posters may be looked up under: http://www.organik.uni-erlangen.de/research/NMR/c97posters.html ---------------------------------------------------------------------------- Conference Secretariat Priv.-Doz. Dr. Walter Bauer Dr. Frank Hampel Institute of Organic Chemistry University of Erlangen-Nuremberg Henkestrasse 42 D-91054 Erlangen Germany Phone: * +49 9131 85 29 -87 or -91 (Bauer) * +49 9131 85 29 -52 or -88 (Hampel) FAX +49 9131 85 9132 e-mail: bauer@organik.uni-erlangen.de URL: * http://www.organik.uni-erlangen.de/research/NMR/c97.html (Germany mirror site) * http://paul.chem.uga.edu/www.wbauer/c97.html (US mirror site) ---------------------------------------------------------------------------- From rkirby@ortech.on.ca Wed Dec 18 16:10:37 1996 Received: from ortech.on.ca for rkirby@ortech.on.ca by www.ccl.net (8.8.3/950822.1) id PAA27027; Wed, 18 Dec 1996 15:45:32 -0500 (EST) Received: by gateway.ortech.on.ca id <23568>; Wed, 18 Dec 1996 15:46:41 -0500 From: Robert Kirby To: "'smtp:CHEMISTRY@www.ccl.net'" Subject: RE: GAMESS BASIS SET INPUT Date: Wed, 18 Dec 1996 15:43:00 -0500 Message-Id: <96Dec18.154641est.23568@gateway.ortech.on.ca> Encoding: 48 TEXT X-Mailer: Microsoft Mail V3.0 CCL, Thanks for the fast response to my question concerning GAMESS Basis Set Input formats. I recieved many example input files and these quickly made it possible for me to clear up my problem. This was that I had used cut and paste to grab a G94 basis set which was of the form S 6 1.00 0.5909440000D+04 0.2004000000D-02 0.8874510000D+03 0.1531000000D-01 0.2047900000D+03 0.7429300000D-01 0.5983760000D+02 0.2533640000D+00 0.1999810000D+02 0.6005760000D+00 0.2686000000D+01 0.2451110000D+00 I found that GAMESS does not like the normalization value of 1.00 and accepts a basis set of the form like the many I recieved which look like this. S 6 1 0.5909440000D+04 0.2004000000D-02 2 0.8874510000D+03 0.1531000000D-01 3 0.2047900000D+03 0.7429300000D-01 4 0.5983760000D+02 0.2533640000D+00 5 0.1999810000D+02 0.6005760000D+00 6 0.2686000000D+01 0.2451110000D+00 In the 95 version that I have been using the documentation on this aspect of putting in ones own basis sets is either missing or I did not find it. Maybe there is a reference to some of this in a later version of the manual and I have sent a request for the later version. Thank-you all for the responses and I need no further examples at this time. Robert A. Kirby, Ph. D. Manager, Molecular Drug Design and Discovery, ORTECH Corporation, 2395 Speakman Drive, Mississauga, Ontario, Canada. L5K 1B3 tel# 905-822-4111 ext 615 fax# 905-823-1446 e-mail rkirby@ortech.on.ca From weifan@gibbs.oit.unc.edu Wed Dec 18 17:10:32 1996 Received: from gibbs.oit.unc.edu for weifan@gibbs.oit.unc.edu by www.ccl.net (8.8.3/950822.1) id RAA27456; Wed, 18 Dec 1996 17:09:13 -0500 (EST) Received: from localhost by gibbs.oit.unc.edu (8.6.4.3/10.1) id RAA24424; Wed, 18 Dec 1996 17:09:13 -0500 Date: Wed, 18 Dec 1996 17:09:12 -0500 From: Weifan Zheng To: chemistry@www.ccl.net Subject: Our papers on Combinatorial Library Design (fwd) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Colleagues: I'd like to announce our papers related to computational combinatorial chemical library design. The title and brief description of these papers are enclosed. If you are interested in getting preprints of these papers, please send me an email. Weifan Zheng ******************************************************* Weifan Zheng Laboratory for Molecular Modeling School of Pharmacy University of North Carolina at Chapel Hill NC 27599-7360, USA Tel.: (919) 966 3459 Email: weifan@gibbs.unc.edu ******************************************************* The first two papers employ the principle of molecular similarity and QSAR to the design of combinatorial chemical libraries (peptoid, peptide and others in principle). The third paper deals with the design of diverse libraries and sampling of large databases for biological testing. It uses Simulated Annealing to optimize the "diversity functions" to guarantee that the selected compounds are uniformly distributed in the descriptor space. 1. FOCUS-2D: A New Approach to the Design of Targeted Combinatorial Chemical Libraries Using Simulated Annealing and Topological Index Based Molecular Similarity Metrics. 2. Application of Genetic Algorithms and Topological Index-Based Fitting Functions in the Design of Combinatorial Chemical Libraries. 3. Simulated Annealing Guided Evaluation (SAGE) of Diversity: A Novel Computational Tool for Diverse Chemical Library Design and Database Mining. From netshark@mail2.esoterica.pt Wed Dec 18 17:13:06 1996 Received: from mithlond for netshark@mail2.esoterica.pt by www.ccl.net (8.8.3/950822.1) id QAA27303; Wed, 18 Dec 1996 16:37:05 -0500 (EST) Received: from Esoterica.esoterica.pt by mail2.esoterica.pt with smtp (Linux Smail3.1.29.1 #2) id m0vaU5o-0014zMC; Wed, 18 Dec 96 22:04 GMT Message-Id: <2.2.32.19961218205123.00711fd8@mail2.esoterica.pt> X-Sender: netshark@mail2.esoterica.pt X-Mailer: Windows Eudora Pro Version 2.2 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 18 Dec 1996 20:51:23 +0000 To: David Pereira , SARECZ Lajos , mayer@cric.chemres.hu, valiron@gag.observ-gr.fr, chemistry@www.ccl.net, pongor@para.chem.elte.hu, asomogyi@aruba.ccit.arizona.edu, belen@pctc.chemie.uni-erlangen.de, MVKOSEVICH@ilt.kharkov.ua, Matthew.Harbowy@tjlus.sprint.com, RPONEC@icpf.cas.cz, S.Suhai@dkfz-heidelberg.de, jbrandao@beethoven.si.ualg.pt, "'mozart_users@mozart.si.ualg.pt'" From: Net Shark Subject: Re: FW: Warning of a virus (fwd)...BULLSHIT!!!! At 10:52 17-12-1996 +0000, you wrote: >>From: SARECZ Lajos (by way of mayer@cric.chemres.hu)) >>Subject: Virus (fwd) >>Status: RO >> >> >>>I have got the following message from a colleague: >>> >>> >>> Warning of a new virus!!!! >>> >>> >>====================================================================== >>> >>> DO NOT DOWNLOAD ANY FILE NAMED PKZIP300 REGARDLESS OF EXTENSION. >>> >>> A NEW Trojan Horse Virus has emerged on the Internet with the name >>> PKZIP300.ZIP, so named as to give the impression that this file is a >>> new version of the PKZIP software used to "zip" compressed files. DO >>> NOT DOWNLOAD THIS FILE UNDER ANY CIRCUMSTANCES!! If you install or >>> expand the file, the virus WILL wipe your hard disk clean and affect >>> modems at 14.4 and higher. This is an extremely destructive virus and >>> there is NOT yet a way of cleaning this one up. >>> To all the innocents out there:THIS IS YOUR WAKE UP CALL,PEOPLE!!! There is no PKZIP300.zip virus...like there isn't the email virus 'Good Times'; How long do you think that this message(and others like it) is wondering around the net?? More than 5 days? 5 weeks?5 Months?Nope!! Try more than FIVE YEARS!!!AND YOU ARE ALL FUCKING MAKING IT HAPPEN!!! >>> PLEASE PASS THIS ON TO ANYONE YOU KNOW. > Please don't!You still don't get it,do you??This forwarding of this announce- ment *IS THE VIRUS,ITSELF*!!! That's right!What do you call spreading this all over the net?? No ofense,but grow up a little,ppl... ------------------------------------------------------------- 8-)) Alex Marinho (Need4Speed addict & CM2 guru) IRC:Net_Shark/Vigilante (#CESE #Disney #PORTUGAL) mailto:netshark@mail2.esoterica.pt mailto:netshark@usa.net mailto:net_shark@hotmail.com The purpose of the net: 'I come to create a new country called chaos,and a new government called anarchy....all for you' Tommy Lee Jones-Blown Away Porto Portugal ------------------------------------------------------------- From jim@gnosis.chem.queensu.ca Wed Dec 18 18:10:32 1996 Received: from gnosis.chem.queensu.ca for jim@gnosis.chem.queensu.ca by www.ccl.net (8.8.3/950822.1) id SAA27753; Wed, 18 Dec 1996 18:07:23 -0500 (EST) Received: (from jim@localhost) by gnosis.chem.queensu.ca (8.6.12/8.6.9) id TAA14918; Wed, 18 Dec 1996 19:14:16 GMT Date: Wed, 18 Dec 1996 19:14:16 +0000 ( ) From: Jim Clark To: cclpost Subject: spherical -> cartesian gaussians Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I have a wavefunction written in terms of spherical gaussian primitives and I would like to rewrite it in terms of cartesian gaussians. As you would expect, I'm having no problem with s-type and p-type primitives but I'm already having trouble keeping the wavefunction normalized when using a d-shell of primitives. To be more specific, it is writing the 2z^2-x^2-y^2 and x^2-y^2 primitives as x^2, y^2, and z^2 primitives that I think I'm having trouble with. I believe that the coefficients of the matrix for this transformation are not simply 1's, -1's, and 2's but probably involve some sort of compensation for overlap between the x^2, y^2, and z^2 functions and differences in normalization schemes between the spherical gaussian and cartesian gaussian sets. Anyway, I was hoping that someone may be routinely performing this task and could take a minute to give me the relevant formulae. Cheers, JIM From slawek@alchmist.scs.uiuc.edu Wed Dec 18 20:10:34 1996 Received: from labrador.scs.uiuc.edu for slawek@alchmist.scs.uiuc.edu by www.ccl.net (8.8.3/950822.1) id TAA28194; Wed, 18 Dec 1996 19:47:02 -0500 (EST) Received: from piglet.scs.uiuc.edu (piglet.scs.uiuc.edu [130.126.227.130]) by labrador.scs.uiuc.edu (AIX4.2/UCB 8.7/8.7) with SMTP id SAA16538 for ; Wed, 18 Dec 1996 18:48:15 -0600 (CST) Received: by piglet.scs.uiuc.edu with Microsoft Mail id <01BBED13.DB90EBD0@piglet.scs.uiuc.edu>; Wed, 18 Dec 1996 18:47:02 -0600 Message-ID: <01BBED13.DB90EBD0@piglet.scs.uiuc.edu> From: "Slawomir Z. Janicki" To: "'CCL'" Subject: ECP basis set for Gd? Date: Wed, 18 Dec 1996 18:46:55 -0600 MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Hi Where could I find an ECP basis set for Gd, preferably in the Gaussian94 format? Thanks Slawek Janicki slawek@alchmist.scs.uiuc.edu From shubin@email.unc.edu Wed Dec 18 22:10:32 1996 Received: from listserv.oit.unc.edu for shubin@email.unc.edu by www.ccl.net (8.8.3/950822.1) id VAA28482; Wed, 18 Dec 1996 21:12:47 -0500 (EST) Received: from login3.isis.unc.edu ([152.2.25.133]) by listserv.oit.unc.edu with ESMTP id <222284-27590>; Wed, 18 Dec 1996 21:09:41 -0500 Received: by email.unc.edu id <4118-141744>; Wed, 18 Dec 1996 21:12:30 -0500 Date: Wed, 18 Dec 1996 21:12:29 -0500 (EST) Sender: Shubin Liu From: Shubin Liu X-Sender: shubin@login3.isis.unc.edu To: chemistry@www.ccl.net Subject: CCL: G94 IR frequency viewer Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, All: Could someone tell me where I can obtain a freeware to plot the IR/Raman frequencies calculated by Guassian 9X? I know some people once composed some simple program to do the job, unfortunately I could not remember. Thanks a lot! Shubin ............................................................................. Shubin Liu Department of Chemistry Email: shubin@email.unc.edu Kenan Hall A207, CB# 3290 sliu@mulliken.chem.unc.edu University of North Carolina Home Page: http://www.unc.edu/~shubin Chapel Hill, NC 27599-3290 Tel : (919) 962-0150 (Office) USA Fax : (919) 962-2388 .............................................................................