From d3g359@fido.pnl.gov Mon Aug 19 02:18:31 1996 Received: from pnl.gov for d3g359@fido.pnl.gov by www.ccl.net (8.7.5/950822.1) id BAA24408; Mon, 19 Aug 1996 01:24:57 -0400 (EDT) Received: from fido.pnl.gov by pnl.gov (PMDF V4.3-13 #6012) id <01I8FR4C1HEO8Y7XBP@pnl.gov>; Sun, 18 Aug 1996 22:24:54 -0700 (PDT) Received: by fido.pnl.gov (951211.SGI.8.6.12.PATCH1042/951211.SGI.AUTO) for CHEMISTRY@www.ccl.net id WAA02280; Sun, 18 Aug 1996 22:20:25 -0700 Date: Sun, 18 Aug 1996 22:20:25 -0700 From: d3g359@fido.pnl.gov (John Nicholas) Subject: g94 massage and gen basis To: CHEMISTRY@www.ccl.net Message-id: <199608190520.WAA02280@fido.pnl.gov> Content-transfer-encoding: 7BIT Hi, I have been unable to get G94 to digest the extra input required for a BSSE calculation using a general basis set and the massage keyword. Seems like G94 is either unhappy with the general basis set info (in the input file) or the list of atoms needed for massage. Any ideas? Thanks, John ------------------------------------------------------------------------------ John Nicholas Office: (509) 375-6559 Senior Research Scientist FAX: (509) 375-6631 Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Mailstop K1-96 Richland, WA 99352 ------------------------------------------------------------------------------ From toukie@zui.unizh.ch Mon Aug 19 03:18:29 1996 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.7.5/950822.1) id CAA24674; Mon, 19 Aug 1996 02:51:20 -0400 (EDT) Received: from rzurs3.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA22695; Mon, 19 Aug 96 08:51:16 +0200 Received: by rzurs3.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA68977; Mon, 19 Aug 1996 08:51:10 +0200 From: toukie@zui.unizh.ch (Hr Dr. S. Shapiro) Message-Id: <9608190651.AA68977@rzurs3.unizh.ch> Subject: Seeking books by Petr Tartakovsky To: chminf-l@iubvm.ucs.indiana.edu Date: Mon, 19 Aug 1996 08:51:09 +0200 (MEST) Cc: chemistry@www.ccl.net X-Mailer: ELM [version 2.4 PL25 PGP2] Content-Type: text Dear Colleagues; I should like to know if the books by Prof. Dr. Petr Tartakovsky, The Light Quanta (originally published in Russian in 1928) and Experimental Foundations of the Wave Theory of Matter (originally published in Russian in 1932) have ever existed in an English-language translation. If so, could anyone help me to ob- tain copies of one or both of these books in English? Thanks in advance to all responders. Yours most respectfully, S. Shapiro Zuerich toukie@zui.unizh.ch From heather@tripos.com Mon Aug 19 15:18:38 1996 Received: from gatekeeper.tripos.com for heather@tripos.com by www.ccl.net (8.7.5/950822.1) id OAA01441; Mon, 19 Aug 1996 14:47:13 -0400 (EDT) Received: (from news@localhost) by gatekeeper.tripos.com (8.6.12/8.6.12) id NAA02486 for ; Mon, 19 Aug 1996 13:47:40 -0500 Received: from tripos.tripos.com(192.160.145.1) by gatekeeper.tripos.com via smap (V1.3) id sma002481; Mon Aug 19 13:47:32 1996 Received: from elara.tripos (elara.tripos.com [192.160.145.60]) by tripos.tripos.com (8.6.12/8.6.12) with ESMTP id NAA01714 for ; Mon, 19 Aug 1996 13:44:40 -0500 Received: from 192.160.145.56 by elara.tripos (951211.SGI.8.6.12.PATCH1042/5.6) id NAA02940; Mon, 19 Aug 1996 13:44:30 -0500 Message-ID: <3218B844.1DB6@tripos.com> Date: Mon, 19 Aug 1996 13:53:56 -0500 From: Heather Hunter Reply-To: heather@tripos.com Organization: TRIPOS, Inc. X-Mailer: Mozilla 2.0 (Macintosh; I; 68K) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: ACS Workshop - Orlando Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Please join us for this free workshop. ACS Workshop Orlando "New Technologies and Applications in Chemical Modeling and Analysis on the Personal Computer" Location: Room 221B, Convention Center, Orlando Florida Date: Tuesday, August 27th, 10 AM - Noon Complimentary Continental Breakfast. This workshop will present new PC based technologies for integrated chemical discovery including molecular property calculations, molecular visualization and interactions, database searching and management, and specialized applications. Advanced modules for polymer, protein and small molecule discovery will be highlighted. RSVP. 1-800-323-2960 Ext. 3242 Looking forward to seeing you at the meeting. If I can be of any assistance, please contact me. Thank you Heather From owner-chemistry@ccl.net Mon Aug 19 18:18:35 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id RAA02142; Mon, 19 Aug 1996 17:30:54 -0400 (EDT) Received: from gatekeeper.eastman.com for bewilson@eastman.com by bedrock.ccl.net (8.7.5/950822.1) id RAA10515; Mon, 19 Aug 1996 17:30:55 -0400 (EDT) Received: by gatekeeper.eastman.com; id RAA16482; Mon, 19 Aug 1996 17:30:53 -0400 Received: from emngw1.eastman.com(164.89.254.2) by gatekeeper.eastman.com via smap (g3.0.1) id xma016476; Mon, 19 Aug 96 17:30:31 -0400 Received: from ntb150.kpt.emn.com by eastman.com with SMTP id AA29427 (5.67b/IDA-1.5 for ); Mon, 19 Aug 1996 17:17:40 -0400 Received: by ntb150.kpt.emn.com with Microsoft Exchange (IMC 4.0.837.3) id <01BB8DF1.D638EBF0@ntb150.kpt.emn.com>; Mon, 19 Aug 1996 17:14:10 -0400 Message-Id: From: "Wilson, Bruce" To: "'chemistry@ccl.net'" Subject: Dynamics at high temperature & pressure Date: Mon, 19 Aug 1996 17:14:08 -0400 X-Mailer: Microsoft Exchange Server Internet Mail Connector Version 4.0.837.3 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit A customer of mine is interested in an understanding of diffusion (leaking) of gasses through materials (such as graphite and NBR/Asbestos) at high pressure (ca 300-1000 psig gas pressure and 1000-10,000 psig material pressure). The application is flange seals. The problem is that the experimental results don't agree with chemical intuition (what do you mean that helium has a lower leak rate than propane!!!!). A substantial amount of work has been done that strongly suggests that the experimental work has been done correctly and can be trusted. So, we turn to modelling to help understand what's happening. What leads can folks provide towards how to model things like the diffusion of He, CH4, propane, and SF6 through something like graphite, as functions of temperature, compression, and gas pressure, particularly conditions like the 1000 psi listed above and 200-400 C? Much of this work is for some standards bodies, so I can discuss the matter at more depth (off-line), if anyone is interested. Thanks. Bruce E. Wilson Eastman Chemical Company bewilson@eastman.com