From chemistry-request@server.ccl.net Wed Dec 20 06:41:43 2000 Received: from soul.helsinki.fi (soul.helsinki.fi [128.214.3.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA11671 for ; Wed, 20 Dec 2000 06:41:42 -0500 Received: from localhost (mpjohans@localhost) by soul.helsinki.fi (8.9.3/8.9.3) with ESMTP id NAA03169 for ; Wed, 20 Dec 2000 13:41:30 +0200 (EET) X-Authentication-Warning: soul.helsinki.fi: mpjohans owned process doing -bs Date: Wed, 20 Dec 2000 13:41:30 +0200 (EET) From: Mikael Johansson X-Sender: To: Subject: First announcement of the Finnish Symposium on Quantum Chemistry Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id GAA11672 ****************************************** Please pre-register before 31 January 2001 ****************************************** First announcement for FINNISH SYMPOSIUM ON QUANTUM CHEMISTRY An International Conference http://www.chem.helsinki.fi/Research/Kuusamo The conference is organized to celebrate Pekka Pyykkö's 60th birthday The conference will be held in KUUSAMON TROPIIKKI, Kuusamo (near the Arctic Circle), Finland Monday June 11 - Sunday June 17, 2001 SCIENTIFIC COMMITTEE Lauri Halonen Henrik Konschin Pekka Pyykkö Nino Runeberg Markku Räsänen Dage Sundholm Juha Vaara LOCAL ORGANIZING COMMITTEE Lauri Halonen Mikael Johansson Jonas Juselius Henrik Konschin Nino Runeberg Markku Räsänen Michal Straka Dage Sundholm Juha Vaara Fax: +358 (0)9 191 50169 Phone: +358 (0)9 191 50176, +358 (0)9 191 50170, +358 (0)9 191 50173 E-mail: sundholm@chem.helsinki.fi Department of Chemistry P.O.Box 55 FIN-00014 University of Helsinki Finland SCIENTIFIC PROGRAM There are 30 invited speakers. There will be 8 shorter presentations (25 + 5 minutes) and 2 poster sessions. Participants interested in giving a short oral presentation or showing a poster should mention it on the pre-registration form. Contributions are invited in the fields of: - Relativistic quantum chemistry - Calculation of NMR parameters and the interplay with experimental NMR - New species, the interplay between theory and experiment - Matrix spectroscopy and the interplay with computational methods - Quantum electrodynamic effects in chemistry - Numerical quantum chemistry methods INVITED SPEAKERS Lester Andrews Martin Kaupp Jeppe Olsen Evert-Jan Baerends Thomas M. Klapötke Trond Saue Karl Christe Werner Kutzelnigg Hubert Schmidbaur Jean-Paul Desclaux Leif Laaksonen Helmut Schwarz Ken Dyall Leonti Labzowsky Peter Schwerdtfeger Knut Faegri Sven Larsson Konrad Seppelt Juergen Gauss Paolo Lazzeretti Hermann Stoll Bernd Hess Lawrence Lohr Jonathan Tennyson Jukka Jokisaari Colin Marsden Walter Thiel Uzi Kaldor Jens Oddershede Lucas Visscher PRE-REGISTRATION You should pre-register (i.e. signal your intention to participate in the conference and to request the second announcement) before 31 January 2001. To do so, please use the fill-out-form at the WWW home page at http://www.chem.helsinki.fi/Research/Kuusamo PLEASE NOTE: THIS ANNOUNCEMENT WILL NOT BE DISTRIBUTED BY PAPER MAIL! PLEASE PASS ON THIS INFORMATION TO OTHER INTERESTED INDIVIDUALS! CONFERENCE LOCATION The conference will be held in the KUUSAMON TROPIIKKI hotel, in the town of Kuusamo, in northern Finland, on June 11th-17th, 2001. The accommodation will also mainly be arranged on these premises. Please note that the meeting starts on a Monday and ends on a Sunday. So you can conveniently make use of low-priced air line tickets. The town of Kuusamo might be difficult to reach on Monday afternoon and evening we will therefore organize bus transportation from Oulu to Kuusamo on Monday and from Kuusamo to Oulu on Sunday. Since Oulu is the metropole of northern Finland it has many flight connections with Helsinki and Stockholm. ACCOMMODATION The main accommodation is at the hotel KUUSAMON TROPIIKKI There are two types of accommodation: * Single room 6 nights costs 1980 FIM (335 Euro), including breakfast. * Double room 6 nights costs 1200 FIM (205 Euro), including breakfast. Participants are encouraged to make their own reservations at the hotel KUUSAMON TROPIIKKI. Participants who prefer to stay in a hotel outside the conference hotel KUUSAMON TROPIIKKI can ask for assistance >from the organizers but must make their own reservations. INDICATIVE FEES Conference fee Accommodation fee^@ (for Mon - Sun) Double Single Participants^£ 300 Euro 205 Euro 335 Euro Accompanying persons 50 Euro^$ 130 Euro^* @ Divide by six to estimate the accommodation cost for additional days * when sharing room with a participant $ includes conference dinner and excursion £ Since we have no reduced fees for students, we will try to raise funds to cover part of the local expenses for a limited number of participating students. Students whose participation is dependent on this type of support, are asked to indicate this on their pre-registration form. The final application for support must be made on the registration form. SOCIAL PROGRAM - Monday evening: Reception - Tuesday or Wednesday evening: Bus excursion to experience the Midnight Sun. (depending on the weather) - Thursday afternoon: Some organized activity (maybe rafting) - Friday evening: Conference dinner - Saturday evening: PAMALOF meeting (for members only) ACCOMPANYING PERSONS For all your rafting, fishing and other recreation needs, guiding companies will have a representative at the conference center. You can also contact them directly before the conference. http://www.koillismaa.fi/greenlinesafaris, greenline.safaris@koillismaa.fi DEADLINES - 2nd announcement: February/March 2001. - Deadline for final registration and submission of abstracts: 15 March 2001. - Deadline for final reservation of accommodations: 15 March 200 THE LATEST INFORMATION is available at the conference home page: http://www.chem.helsinki.fi/Research/Kuusamo ----------- Have a nice day, Mikael Johansson University of Helsinki Department of Chemistry mikael.johansson@helsinki.fi From chemistry-request@server.ccl.net Wed Dec 20 09:39:01 2000 Received: from interlock.herc.com (interlock.herc.com [199.221.7.2]) by server.ccl.net (8.8.7/8.8.7) with SMTP id JAA13285 for ; Wed, 20 Dec 2000 09:39:00 -0500 From: Goutam.Das@betzdearborn.com Received: from csdnsg1.herc.com ([147.116.14.51]) by interlock.herc.com with SMTP id JAA22249 (InterLock SMTP Gateway for ); Wed, 20 Dec 2000 09:38:46 -0500 Subject: aromatic crystal_pdb/xyz To: chemistry@ccl.net X-Mailer: Lotus Notes Release 5.0.2b December 16, 1999 Message-Id: Date: Wed, 20 Dec 2000 08:37:14 -0600 X-Priority: 3 (Normal) X-Mimetrack: Serialize by Router on CSDNSG1/Servers/Herc(Release 5.0.1b|September 30, 1999) at 12/20/2000 09:27:13 AM Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Sorry CCL'ers: I actually wanted references for crystal structures and also sites (free) where I could download pdb/xyz, or other electronic format, the crystal structures of polynuclear aromatics. Thanx in anticipation Goutam Das To: chemistry@ccl.net 12/19/00 cc: 11:41 AM Subject: aromatic crystal_pdb/xyz Dear CCLers: Could anyone of you direct me to references/websites for substituted/unsubstituted polynuclear aromatic hydrocarbons--mainly naphthalenes and anthracenes? Thank you very much in anticipation and happy christmas. Goutam Das Scientist BetzDearborn Division of Hercules The Woodlands, TX 77380 281.367.6201 ext 425 From chemistry-request@server.ccl.net Wed Dec 20 10:34:22 2000 Received: from igc.phys.chem.ethz.ch (igc.ethz.ch [129.132.102.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA13574 for ; Wed, 20 Dec 2000 10:34:21 -0500 From: chem-support@cscs.ch Received: (from portmann@localhost) by igc.phys.chem.ethz.ch (8.11.1/8.11.1) id eBKFaVH17258 for chemistry@ccl.net; Wed, 20 Dec 2000 16:36:31 +0100 (MET) Date: Wed, 20 Dec 2000 16:36:31 +0100 (MET) Message-Id: <200012201536.eBKFaVH17258@igc.phys.chem.ethz.ch> X-Authentication-Warning: igc.ethz.ch: portmann set sender to chem-support@cscs.ch using -r To: chemistry@ccl.net Subject: MOLEKEL: New Release Dear Computational Chemists CSCS (http://www.cscs.ch) is proud to announce the release of the new OpenGL version of MOLEKEL (4.0beta). MOLEKEL is an interactive molecular graphics program to visualize molecular and electronic structure data from a number of electronic structure program outputs (Gaussian, Gamess, ADF...) as well as from XYZ and PDB files. As one of the major new features MOLEKEL can now also read Gaussian cube files. MOLEKEL is able to render the molecular structure in different styles, display orbitals, electron densities, map and color code properties on any surface, display and animate vibrational normal modes, animate a sequence of coordinates and produces great graphics... Look and see! More information, a precompiled binary for SGI, SUN, LINUX systems and WINDOWS PC's and detailed documentation is available from http://www.cscs.ch/molekel/. Best regards From chemistry-request@server.ccl.net Wed Dec 20 12:25:31 2000 Received: from server.iq.ufrj.br (server.iq.ufrj.br [146.164.30.26]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA13998 for ; Wed, 20 Dec 2000 12:24:55 -0500 Received: from agy (bhering@pxq77.iq.ufrj.br [146.164.6.77]) by server.iq.ufrj.br (8.9.3/8.9.3) with SMTP id PAA04787 for ; Wed, 20 Dec 2000 15:22:53 GMT From: Daniel Lopes Bhering To: chemistry@ccl.net Subject: Summary PC Cluster Date: Mon, 31 Jul 2000 05:15:57 -0400 X-Mailer: KMail [version 1.0.28] Content-Type: text/plain MIME-Version: 1.0 Message-Id: <00073105420101.01929@agy> Content-Transfer-Encoding: 8bit Dear CCLers, Thanks everyone for their response. My previous question is: --------------------------------------------------------- Hi CCLers, I would like to known if anyone has a cluster of PC running gaussian94 in Linux? What is the best way to do it? Thanks in advance, Daniel L. Bhering ---------------------------------------------------------- I summarizes all the responses as follows, ---------------------------------------------------------- > From David Groeten (spoel@xray.bmc.uu.se) We're running G98 on our pC cluster, however not in parallel if that;s what you mean. Gaussian sell their Linda environment (www.gaussian.com) which is quite expensive but not well scaling (poor). Just get fast machines, and run a queuing system, and run multiple jobs side by side each on their machine. > From James Kubicki (kubicki@geosc.psu.edu), Clusters are built to run Gaussian 98 instead of Gaussian 94. > From Doug Fox (fox@gaussian.com), We added support for Gaussian + Linda to run on Linux clusters with the release of Gaussian 98. There are a number of changes to the source to make the code work so you would be better off upgrading. > From Jerry Lipchus (lipchus@sca.com), The Gaussian recommended way to run Gaussian for Linux is to use Linda for Gaussian http://www.sca.com/chemistry.html Academic Pricing for Linda for Gaussian follows: Linda for Gaussian ONLY Homogeneous IP-based Network $1500 90 days support comes with purchase Maintenance/ software upgrades only $400 Maintenance/ upgrades & support $750 Heterogeneous IP based Network $2500 90 days support comes with purchase Maintenance/ software upgrades only $600 Maintenance/ upgrades & support $1000 ----------------------------------------------------------- Best Regards, Daniel L. Bhering Dept. of Organic Chemistry -UFRJ/Brazil From chemistry-request@server.ccl.net Wed Dec 20 19:42:08 2000 Received: from smtp1.dti.ne.jp (smtp1.dti.ne.jp [202.216.228.36]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA16098 for ; Wed, 20 Dec 2000 19:42:07 -0500 Received: from b159504364 (PPP35.fukuoka-ap2.dti.ne.jp [210.159.131.35]) by smtp1.dti.ne.jp (8.9.3/3.7W) with SMTP id JAA23690 for ; Thu, 21 Dec 2000 09:42:02 +0900 (JST) Message-ID: <002301c06ae5$cac902c0$23839fd2@b159504364> From: "T.Tsuru" To: Subject: Polymer Designing... with MO or DFT Date: Thu, 21 Dec 2000 09:34:29 +0900 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-2022-jp" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Hi all, I'm looking for polymer designing methods which are using semi-empirical or ab-initio MO, and or DFT. Especially I would like to design 1) conductive polymer, 2) ferroelectric polymer. If you know the articles or Web sites which are describing the method of them, please let me know. All responses I will be appreciated, and I will summarize them. Best regards, Telkuni --------------------------------------------------- $B!!(B Telkuni Tsuru telkuni@venus.dti.ne.jp Representative of Research Information Service of Molecular/with Knowledge Management$B!!(B Bunshi Gijyutu ---------------------------------------------------