From support@mathtrek.com Wed Jun 25 08:45:20 1997 Received: from granite.sentex.net for support@mathtrek.com by www.ccl.net (8.8.3/950822.1) id IAA14803; Wed, 25 Jun 1997 08:09:02 -0400 (EDT) Received: from p7a.silicon.sentex.ca (p7a.silicon.sentex.ca [207.245.212.40]) by granite.sentex.net (8.8.5/8.6.9) with SMTP id IAA17078; Wed, 25 Jun 1997 08:16:54 -0400 (EDT) Message-Id: <3.0.16.19970625080648.2a67a91a@sentex.net> X-Sender: mathtrek@sentex.net (Unverified) X-Mailer: Windows Eudora Pro Version 3.0 (16) Date: Wed, 25 Jun 1997 08:06:50 -0400 To: YONG HUANG , CHEMISTRY@www.ccl.net From: "William R. Smith" Subject: Re: CCL:Definition of "thermochemical" Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hello, I can't cite chapter and verse, but "thermochemical" generally deals with the thermodynamics/kinetics/... of REACTING systems - typically any properties of such systems depending on temperature (- "thermo") and reactions (- "chemical"). "Thermodynamic" refers to ALL aspects of thermodynamics (including thermochemical) - i.e. the study of changes in a system when internal energy is the prime factor - (and temperature is the most significant variable affecting a system state). "Thermodynamics" thus applies to BOTH reacting and nonreacting systems. "Thermophysical" is another term used, which generally refers to the effects of temperature on NON-REACTING systems - this includes, for example, phase equilibria. Modifications/sharpening of the above welcomed! At 09:22 PM 6/24/97 -0500, YONG HUANG wrote: >Can anybody explain what is "thermochemical"? What is the difference of it from >"thermodynamic"? Anywhere I can find official definitions? What is >thermochemical kinetics as in Prof. S. Benson's book "Thermochemical Kinetics: >Methods for the Estimation of Thermochemical Data and Rate Parameters"? -- W. R. Smith, PhD, P. Eng., Senior Scientist, Mathtrek Systems -- 3-304 Stone Road West, Suite 165, Guelph, Ontario CANADA N1G 4W4 EMail: support@mathtrek.com Tel:519-763-1356,FAX:519-763-4525 --------------------- http://www.mathtrek.com --------------------- -Mathtrek Systems - Home of EQS4WIN Chemical Equilibrium Software - From yubofan@guomai.sh.cn Wed Jun 25 09:45:21 1997 Received: from gm-email.guomai.sh.cn for yubofan@guomai.sh.cn by www.ccl.net (8.8.3/950822.1) id JAA15141; Wed, 25 Jun 1997 09:22:30 -0400 (EDT) Received: from ------ ([210.0.0.27]) by gm-email.guomai.sh.cn (8.8.5/8.8.5) with ESMTP id WAA18295 for ; Wed, 25 Jun 1997 22:18:55 +0800 Message-Id: <199706251418.WAA18295@gm-email.guomai.sh.cn> From: "·ΆΣύ²¨" To: Subject: Want a program ot visualize electronic density contour. Date: Wed, 25 Jun 1997 21:19:01 +0800 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1161 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi, ccl'er, I do some calculations on my PC by G94W. I want ot visualize the electric density contour. Which program can this job? A small one is preferred. Thanks Y. FAN From yubofan@guomai.sh.cn Wed Jun 25 09:45:26 1997 Received: from gm-email.guomai.sh.cn for yubofan@guomai.sh.cn by www.ccl.net (8.8.3/950822.1) id JAA15145; Wed, 25 Jun 1997 09:22:36 -0400 (EDT) Received: from ------ ([210.0.0.27]) by gm-email.guomai.sh.cn (8.8.5/8.8.5) with ESMTP id WAA18299 for ; Wed, 25 Jun 1997 22:18:59 +0800 Message-Id: <199706251418.WAA18299@gm-email.guomai.sh.cn> From: "·ΆΣύ²¨" To: Subject: Why does G94W's SCF option make errors? Date: Wed, 25 Jun 1997 21:21:31 +0800 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1161 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi, ccl'ers, I calculated a molecule with 3 Phenyls. I use BLYP/3-21G**. This time, I try "restart", a SCF option that I didn't use before. I kill the job after L502.exe had been running 4 cycles, then I put "restart" after "SCF=". I ran the calculation again. L502.exe did 2 cycles and the result was gotten. Again I did the job from the very original start. After 6 cycles had been done, another result was gotten. I list them below: :With SCF=(save, restart) Convergence on energy, delta-E=1.12D-05 SCF Done: E(RB-LYP) = -692.644057005 A.U. after 2 cycles Convg = 0.2054D-03 -V/T = 2.0090 S**2 = 0.0000 KE= 6.864357999909D+02 PE=-3.864671343753D+03 EE= 1.355127785196D+03 :With SCF=save SCF Done: E(RB-LYP) = -692.644408415 A.U. after 6 cycles Convg = 0.4070D-05 -V/T = 2.0094 S**2 = 0.0000 KE= 6.861718246427D+02 PE=-3.864945652472D+03 EE= 1.355665717853D+03 Why do they have error I think it considerable great? Thanks a lot Y. FAN From ccl@www.ccl.net Wed Jun 25 10:45:20 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id JAA15440; Wed, 25 Jun 1997 09:58:23 -0400 (EDT) Received: from chet.medc.umn.edu for metzger@chet.medc.umn.edu by bedrock.ccl.net (8.8.3/950822.1) id JAA13484; Wed, 25 Jun 1997 09:58:24 -0400 (EDT) Received: from quinn.medc.umn.edu (metzger@quinn.medc.umn.edu [160.94.158.210]) by chet.medc.umn.edu (8.8.5/8.8.5) with ESMTP id IAA15289 for ; Wed, 25 Jun 1997 08:58:12 -0500 (CDT) From: Thomas Metzger Received: (from metzger@localhost) by quinn.medc.umn.edu (8.8.5/8.8.5) id IAA09807 for CHEMISTRY@ccl.net; Wed, 25 Jun 1997 08:58:09 -0500 (CDT) Message-Id: <199706251358.IAA09807@quinn.medc.umn.edu> Subject: unsubscribe To: CHEMISTRY@ccl.net Date: Wed, 25 Jun 1997 08:58:07 -0500 (CDT) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit unsubscribe From gadre@unipune.ernet.in Wed Jun 25 12:45:22 1997 Received: from sangam.ncst.ernet.in for gadre@unipune.ernet.in by www.ccl.net (8.8.3/950822.1) id MAA16089; Wed, 25 Jun 1997 12:18:22 -0400 (EDT) Received: from iucaa (iucaa.ernet.in [144.16.31.4]) by sangam.ncst.ernet.in (8.7.5) with SMTP id SAA26647 for ; Wed, 25 Jun 1997 18:35:58 +0530 (GMT+05:30) Received: from unipune.ernet.in by iucaa (5.65v3.2/SMI-4.1) id AA29722; Wed, 25 Jun 1997 18:25:41 +0500 Received: by unipune.ernet.in (8.8.5/UNIPUNE-MAILHUB(02.04.97)) id SAA26653; Wed, 25 Jun 1997 18:24:50 -0500 (GMT) Date: Wed, 25 Jun 1997 18:24:50 -0500 (GMT) From: gadre@unipune.ernet.in (Prof.Gadre Faculty-Chemistry) Message-Id: <199706252324.SAA26653@unipune.ernet.in> To: CHEMISTRY@www.ccl.net Subject: Deadline : Registration : XII ICCCRE Deadline : Registration Fees for ICCCRE Dear Sirs : The last date of payment of Registration Fees for the conference (US$150 for students and $300 for others) is July 31, 1997. The payment may be made by a Banker's draft drawn on the State Bank of India (DG, Pune) payable to "The Registrar, University of Pune(ICCCRE)". The draft should be mailed to Professor S. R. Gadre Department of Chemistry University of Pune Pune-411007. INDIA. Thanks and looking forward to meet you in Pune in January 1998! Shridhar Gadre, Convenor, XII ICCCRE. From chemtw@showme.missouri.edu Wed Jun 25 17:47:56 1997 Received: from mail.missouri.edu for chemtw@showme.missouri.edu by www.ccl.net (8.8.3/950822.1) id RAA00461; Wed, 25 Jun 1997 17:09:56 -0400 (EDT) Received: from black.missouri.edu (black.missouri.edu [128.206.2.222]) by mail.missouri.edu (8.8.5/8.8.5) with ESMTP id QAA131766 for ; Wed, 25 Jun 1997 16:09:56 -0500 Received: from localhost (chemtw@localhost) by black.missouri.edu (8.8.5/8.8.5) with SMTP id QAA47426 for ; Wed, 25 Jun 1997 16:08:58 -0500 X-Authentication-Warning: black.missouri.edu: chemtw owned process doing -bs Date: Wed, 25 Jun 1997 16:08:58 -0500 (CDT) From: Troy Wymore X-Sender: chemtw@black.missouri.edu To: chemistry@www.ccl.net Subject: CHARMM/SGI problem Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCl'ers I am not sure if this is a CHARMM problem or a Silicon Graphics system problem. I have a hexadecimal file that I am tryinig to unformat on the SGI (either a Power Challenge or an Indigo). the hexadecimal file comes from a Cray T3D. After the command: dynamics unformat input_unit 1 output_unit 2 I get the following on the screen (not in output file): sue: unformatted io not allowed apparent state: unit 2 named mic_subpn2_dyn5c.trj last format: lately reading sequential unformatted external IO *** Execution Terminated (103) *** Does anyone know what is wrong, either with CHARMM script or with operating system? **************************************** Troy Wymore Department of Chemistry University of Missouri-Columbia Columbia, MO 65211 e-mail: chemtw@showme.missouri.edu http://www.missouri.edu/~chemtw/troy.html *****************************************