From JSMCM@jazz.ucc.uno.edu Thu May 16 02:53:21 1996 Received: from jazz.ucc.uno.edu for JSMCM@jazz.ucc.uno.edu by www.ccl.net (8.7.1/950822.1) id CAA29603; Thu, 16 May 1996 02:37:09 -0400 (EDT) Received: from jazz.ucc.uno.edu by jazz.ucc.uno.edu (PMDF V5.0-4 #11893) id <01I4R839IR2O94EIWP@jazz.ucc.uno.edu> for CHEMISTRY@www.ccl.net; Thu, 16 May 1996 01:36:56 -0600 (CST) Date: Thu, 16 May 1996 01:36:56 -0600 (CST) From: "Dr. Jorge Seminario" Subject: DFT, ACS, San Francisco To: CHEMISTRY@www.ccl.net Message-id: <01I4R839JK0I94EIWP@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 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 CA Topics of Interest Include Basic and Advanced Theory Computational Techniques Applications to Chemistry, Physics, and Engineering Interested persons please send a tentative title to: Dr. Jorge M. Seminario Department of Chemistry University of New Orleans New Orleans, LA 70148 e-mail: jsmcm@uno.edu Tel: 504-286-7216 Fax: 504-286-6860 Abstracts due by October 15, 1996 From owner-chemistry@ccl.net Thu May 16 05:53:16 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id FAA00453; Thu, 16 May 1996 05:42:51 -0400 (EDT) Received: from sgmol.bq.ub.es for bego@sgmol.bq.ub.es by bedrock.ccl.net (8.7.1/950822.1) id FAA25952; Thu, 16 May 1996 05:42:37 -0400 (EDT) Received: by sgmol.bq.ub.es (931110.SGI/930416.SGI) for chemistry@ccl.net id AA09798; Thu, 16 May 96 11:24:08 -0700 From: "bego" Message-Id: <9605161124.ZM9796@sgmol.bq.ub.es> Date: Thu, 16 May 1996 11:24:00 -0700 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: Hardware Information Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Hi Netters! Do you have information on the new HP machines C180 (CPU PA8000)? Particulary, do you have benchmark information for Gaussian,AMBER, MOPAC,.. compared with SGI-R8000? Thanks a lot! From cscwyt@leonis.nus.sg Thu May 16 06:53:18 1996 Received: from nusunix2.nus.sg for cscwyt@leonis.nus.sg by www.ccl.net (8.7.1/950822.1) id GAA01961; Thu, 16 May 1996 06:12:05 -0400 (EDT) Received: from leonis.nus.sg (leonis.nus.sg [137.132.1.18]) by nusunix2.nus.sg (8.7.5/8.7.3) with ESMTP id SAA00840 for ; Thu, 16 May 1996 18:12:01 +0800 Received: (from cscwyt@localhost) by leonis.nus.sg (8.6.10/8.6.9/CNS-3.5) id SAA19943; Thu, 16 May 1996 18:12:00 +0800 Date: Thu, 16 May 1996 18:12:00 +0800 From: Wong Yat-Ting Message-Id: <199605161012.SAA19943@leonis.nus.sg> To: chemistry@www.ccl.net Subject: Ionization Potential and Electron Affinity Cc: cscwyt@leonis.nus.sg Dear Colleagues, I have two questions: 1. Which atom has the lowest first ionization potential ? I believe it should be either Caesium(Cs) or Francium(Fr). The first IP of Cs is 0.142 hartree. Is there any experimental or theoretical value for the first IP of Fr ? 2. Which atom has the the largest electron affinity ? I believe it is chlorine atom. The experimental value is 0.133 hartree. Is there any theoretical value ? Best Regards, Yat-Ting Wong cscwyt@nus.sg From romano@bellatrix.pcl.ox.ac.uk Thu May 16 10:53:18 1996 Received: from oxmail3.ox.ac.uk for romano@bellatrix.pcl.ox.ac.uk by www.ccl.net (8.7.1/950822.1) id KAA03724; Thu, 16 May 1996 10:07:54 -0400 (EDT) Received: from joule.pcl.ox.ac.uk by oxmail3 with SMTP (PP) with ESMTP; Thu, 16 May 1996 15:07:26 +0100 Received: from bellatrix (bellatrix.pcl.ox.ac.uk [163.1.21.231]) by joule.pcl.ox.ac.uk (8.6.10/8.6.5) with ESMTP id PAA20686 for <@joule.pcl:chemistry@www.ccl.net>; Thu, 16 May 1996 15:07:23 +0100 Received: by bellatrix (940816.SGI.8.6.9/940406.SGI.AUTO) for chemistry@www.ccl.net id PAA15922; Thu, 16 May 1996 15:00:35 GMT From: romano@bellatrix.pcl.ox.ac.uk (Romano Kroemer) Message-Id: <199605161500.PAA15922@bellatrix> Subject: R-COOH + (H2O)n complexes To: chemistry@www.ccl.net Date: Thu, 16 May 1996 15:00:30 +0000 (GMT) X-Mailer: ELM [version 2.4 PL21] Content-Type: text Dear all, I'm interested in the geometries of complexes of carboxylic acids with one or two water molecules. Can anyone provide me with references, coordinates, etc....., either from experiment or calculations (preferably ab initio). Important: The info should be about: (a) gas phase, not solution phase (b) NO amino acids, only carboxylic acids such as formic acid, acetic acid, .. Please: Reply to me personally, I'll summarize then for the list. Thank you very much! RTK -- =============================================================================== Dr. Romano T. Kroemer Phys. & Theoret. Chem. Lab. University of Oxford South Parks Rd. | Tel: ++44-1865-275475 Oxford OX1 3QZ | Fax: ++44-1865-275410 England, U.K. | Email: romano@bellatrix.pcl.ox.ac.uk =============================================================================== From jas@laminaria.si.fct.unl.pt Thu May 16 11:53:20 1996 Received: from isolde.fct.unl.pt for jas@laminaria.si.fct.unl.pt by www.ccl.net (8.7.1/950822.1) id LAA04164; Thu, 16 May 1996 11:30:53 -0400 (EDT) Received: from [193.136.126.12] (mac-neon.dq.fct.unl.pt) by isolde.fct.unl.pt with SMTP id AA09617 (5.65c/IDA-1.4.4 for ); Thu, 16 May 1996 16:28:49 +0100 X-Sender: jas@pop-fct.fct.unl.pt Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 16 May 1996 16:29:37 -0100 To: orgchem@extreme.chem.rpi.edu, chemistry@www.ccl.net From: jas@laminaria.si.fct.unl.pt (Joao Aires de Sousa) Subject: 1-week courses? Dear netters, I am looking for one-week courses in Computational or Organic Chemistry (Graduate level) taking place in the US in the next 8-9 months. Can anybody help ? Please don't refer to ACS courses. TIA Joao Aires de Sousa email: jas@mail.fct.unl.pt From yz2@tams.chem.buffalo.edu Thu May 16 14:53:20 1996 Received: from tams.chem.buffalo.edu for yz2@tams.chem.buffalo.edu by www.ccl.net (8.7.1/950822.1) id OAA06146; Thu, 16 May 1996 14:24:30 -0400 (EDT) Received: by tams.chem.buffalo.edu (8.6.10/1.35) id OAA28959; Thu, 16 May 1996 14:33:53 -0400 Date: Thu, 16 May 1996 14:33:53 -0400 From: yz2@tams.chem.buffalo.edu (Yongqing Zhang) Message-Id: <199605161833.OAA28959@tams.chem.buffalo.edu> To: CHEMISTRY@www.ccl.net Subject: Particle Mesh Ewald Summation Dear Netter: Could I find and ready subroutine for the paricle mesh Ewald summation. I need to handle some simulation for organic molecules in Zeolites. Thank you for your attention. Yours, YZ. http://www.acsu.buffalo.edu/~yz2 From ioan@servidor.unam.mx Thu May 16 15:00:53 1996 Received: from servidor.dgsca.unam.mx for ioan@servidor.unam.mx by www.ccl.net (8.7.1/950822.1) id OAA06166; Thu, 16 May 1996 14:28:17 -0400 (EDT) Received: by servidor.dgsca.unam.mx (5.0/SMI-SVR4) id AA14501; Thu, 16 May 1996 13:28:43 +0600 Date: Thu, 16 May 1996 13:28:42 -0600 (CST) From: Silaghi Dumitrescu Ioan-IQ To: chemistry@www.ccl.net Subject: Mopac6, tin Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello! Did anybody of the Mopac6 users implement the tin parameters for AM1? Please tell me how to do that, since the EXTERNAL keyword seems to not do. Thanks, Ioan Dr. Ioan Silaghi-Dumitrescu Universidad Nacional Autonoma de Mexico Instituto de Quimica 04510 Mexico D.F. e-mail : ioan@servidor.unam.mx From heather@xhost1.tripos.com Thu May 16 15:53:22 1996 Received: from gatekeeper.tripos.com for heather@xhost1.tripos.com by www.ccl.net (8.7.1/950822.1) id PAA06641; Thu, 16 May 1996 15:30:03 -0400 (EDT) Received: (from news@localhost) by gatekeeper.tripos.com (8.6.12/8.6.12) id OAA09338 for ; Thu, 16 May 1996 14:19:35 -0500 Received: from tripos.tripos.com(192.160.145.1) by gatekeeper.tripos.com via smap (V1.3) id sma009336; Thu May 16 14:19:24 1996 Received: from xhost1.tripos (xhost1.tripos.com [192.160.145.212]) by tripos.tripos.com (8.6.12/8.6.12) with ESMTP id OAA10356 for ; Thu, 16 May 1996 14:18:47 -0500 Received: by xhost1.tripos (940816.SGI.8.6.9/5.6) id OAA27811; Thu, 16 May 1996 14:18:49 -0500 Date: Thu, 16 May 1996 14:18:49 -0500 From: heather@xhost1.tripos.com (Heather Hunter) Message-Id: <199605161918.OAA27811@xhost1.tripos> To: CHEMISTRY@www.ccl.net Subject: ACS - Article Michael Sullivan of our staff is writing up a series of articles for the American Chemical Society on careers in chemistry. He is working on the section that discusses careers in Chemical Engineering and needs to talk to several ChemE's about what they do in their job, etc. If you have a ChemE background and would be willing to help in assemble this information for the ACS, please contact Michael. Also, if you know a colleague who would qualify, please pass on his or her name. You may contact Michael via e-mail at: mike@tripos.com or call him at (800) 323-2960, Ext. 3302. Thanks in advance for your assistance. Heather From jerry@dft.chem.cuhk.hk Thu May 16 21:53:24 1996 Received: from iris.chem.cuhk.hk for jerry@dft.chem.cuhk.hk by www.ccl.net (8.7.1/950822.1) id VAA08379; Thu, 16 May 1996 21:09:42 -0400 (EDT) Received: from dft.chem.cuhk.hk by iris.chem.cuhk.hk via SMTP (931110.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA11553; Fri, 17 May 96 09:09:05 +0800 Received: by dft (950511.SGI.8.6.12.PATCH526/930416.SGI.AUTO) id JAA24373; Fri, 17 May 1996 09:09:03 +0800 Date: Fri, 17 May 1996 09:09:02 +0800 (HKT) From: Jerry C C Chan To: chemistry@www.ccl.net Subject: Experimental or Optimized structures for CSA calculation Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, Would you please give me some hints for chemical shielding calculation: 1. Absolute shielding is considered as the best measure of the quality of calculated shielding tensor components. Why not chemical shift anisotropy and eta? 2. Since the experimental CSA and eta "contain" the effects of the environment, should one choose the experimental geometry rather than trying to optimized the geometry of the species when the absolute shielding scale is not available. Many thanks, Jerry From shawn@wavefun.com Thu May 16 10:16 EDT 1996 Received: from volvo.wavefun.com for shawn@wavefun.com by bedrock.ccl.net (8.7.1/950822.1) id KAA27818; Thu, 16 May 1996 10:16:28 -0400 (EDT) Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for jkl@ccl.net id AA00505; Thu, 16 May 96 07:17:02 -0700 Received: from fiat.wavefun.com(198.147.95.116) by volvo.wavefun.com via smap (V1.3) id sma000501; Thu May 16 07:16:32 1996 Date: Thu, 16 May 96 07:17:02 -0700 X-Sender: shawn@nissan Message-Id: To: chemistry@www.ccl.net From: shawn@wavefun.com (Shawn Butler) Subject: MacSpartan Now Available Wavefunction is now shipping the MacSpartan molecular modeling system for the Power Macintosh. Please send queries or orders to macsales@wavefun.com or call (714) 660-6101. More information below or at http://wavefun.com. MacSpartan includes builders for Organic Molecules, Polypeptides, and Transition States; calculations using Molecular Mechanics (SYBYL), Semi-Empirical (AM1, AM1-SM2), Ab Initio Hartree-Fock (3-21G, 3-21G(*), and 6-31G* basis sets); displays of Structure Models, Molecular Orbitals, electron densities, electrostatic potentials, vibration Animation; and more... Shawn Butler