From toukie@zui.unizh.ch Mon Dec 16 06:25:19 1996 Received: from zzmkgtw.zzmk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.8.3/950822.1) id FAA14555; Mon, 16 Dec 1996 05:10:37 -0500 (EST) Received: by zzmkgtw.zzmk.unizh.ch; (5.65v3.2/1.3/10May95) id AA16440; Mon, 16 Dec 1996 11:14:40 +0100 Message-Id: <1.5.4.32.19961216101057.0066e444@zui.unizh.ch> X-Sender: toukie@zui.unizh.ch (Unverified) X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 16 Dec 1996 11:10:57 +0100 To: chemistry@www.ccl.net From: "Hr. Dr. S. Shapiro" Subject: conversion factor ev -> kcal/mol Dear Colleagues; Unfortunately I find it necessary to pester you because I haven't got the appropriate reference sources in my place of work. Using the PM3 parametrisation in MOPAC 6.0 I calculated _total_ energies of two particular molecules to be 1246.12431 ev and 128894 ev. What are the corresponding values in kcal/mol, i.e., what is the proper conversion factor that I must use? Thanks in advance to all responders. Sincerely, S. Shapiro toukie@zui.unizh.ch From jstewart@iti2.net Mon Dec 16 11:47:02 1996 Received: from cougar.iti2.net for jstewart@iti2.net by www.ccl.net (8.8.3/950822.1) id KAA17085; Mon, 16 Dec 1996 10:37:49 -0500 (EST) Received: from gj1-14.iti2.net (gj1-14.iti2.net [208.141.145.14]) by cougar.iti2.net (8.7.6/8.7.3) with SMTP id IAA12904 for ; Mon, 16 Dec 1996 08:37:32 -0700 Message-Id: <199612161537.IAA12904@cougar.iti2.net> X-Sender: jstewart@iti2.net (Unverified) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 16 Dec 1996 08:37:11 -0700 To: CHEMISTRY@www.ccl.net From: jstewart@iti2.net (James J. P. Stewart) X-Mailer: Recently there have been several messages regarding possible errors in MOPAC 7. These errors were revealed at run-time. I would like to reiterate: MOPAC 7 is NOT intended for production work. It should NOT be used by users. It is intended to be a public-domain source of code for program developers. There are about 300 to 400 known errors in MOPAC 7. The errors that users have reported are known bugs. Many users have asked for bug-fixes for MOPAC 7. These requests will not be honored. MOPAC 7 is not supported code. If users elect to use a program that is known to be buggy, and which is not supported, then user beware - a lot of time has been unecessarily wasted by using MOPAC 7. So why not remove the bugs? All bugs detected in MOPAC 7 have already been removed. The corrected program is called MOPAC 93. This copyrighted program is intended for users. It can be obtained from the QCPE. There is no license fee for academic users, the license for commercial use is $2,000. Any bugs detected in MOPAC 93 are worked on immediately - in the past three years, there have been 5 bugs detected and fixed, the last bug was corrected about a year ago. Might I make a plea - STOP USING MOPAC 7 !!! It wastes your time and time is valuable - if you want to use MOPAC, then get a copy of MOPAC 93 from QCPE. If you find any bugs in that, then let me know, and I'll be happy to repond. Jimmy Stewart From jstewart@iti2.net Mon Dec 16 11:47:08 1996 Received: from cougar.iti2.net for jstewart@iti2.net by www.ccl.net (8.8.3/950822.1) id KAA17077; Mon, 16 Dec 1996 10:35:50 -0500 (EST) Received: from gj1-14.iti2.net (gj1-14.iti2.net [208.141.145.14]) by cougar.iti2.net (8.7.6/8.7.3) with SMTP id IAA12855 for ; Mon, 16 Dec 1996 08:35:32 -0700 Message-Id: <199612161535.IAA12855@cougar.iti2.net> X-Sender: jstewart@iti2.net (Unverified) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 16 Dec 1996 08:35:11 -0700 To: CHEMISTRY@www.ccl.net From: jstewart@iti2.net (James J. P. Stewart) Subject: MOPAC 7 and MOPAC 93 X-Mailer: Recently there have been several messages regarding possible errors in MOPAC 7. These errors were revealed at run-time. I would like to reiterate: MOPAC 7 is NOT intended for production work. It should NOT be used by users. It is intended to be a public-domain source of code for program developers. There are about 300 to 400 known errors in MOPAC 7. The errors that users have reported are known bugs. Many users have asked for bug-fixes for MOPAC 7. These requests will not be honored. MOPAC 7 is not supported code. If users elect to use a program that is known to be buggy, and which is not supported, then user beware - a lot of time has been unecessarily wasted by using MOPAC 7. So why not remove the bugs? All bugs detected in MOPAC 7 have already been removed. The corrected program is called MOPAC 93. This copyrighted program is intended for users. It can be obtained from the QCPE. There is no license fee for academic users, the license for commercial use is $2,000. Any bugs detected in MOPAC 93 are worked on immediately - in the past three years, there have been 5 bugs detected and fixed, the last bug was corrected about a year ago. Might I make a plea - STOP USING MOPAC 7 !!! It wastes your time and time is valuable - if you want to use MOPAC, then get a copy of MOPAC 93 from QCPE. If you find any bugs in that, then let me know, and I'll be happy to repond. Jimmy Stewart From wschnei2@ford.com Mon Dec 16 14:10:03 1996 Received: from internet-mail.ford.com for wschnei2@ford.com by www.ccl.net (8.8.3/950822.1) id NAA18874; Mon, 16 Dec 1996 13:36:21 -0500 (EST) Received: by internet-mail.ford.com id AA20546 (InterLock SMTP Gateway 3.0 for CHEMISTRY@www.ccl.net); Mon, 16 Dec 1996 13:35:01 -0500 Message-Id: <199612161835.AA20546@internet-mail.ford.com> Received: by internet-mail.ford.com (Protected-side Proxy Mail Agent-1); Mon, 16 Dec 1996 13:35:01 -0500 Date: Mon, 16 Dec 1996 13:35:15 -0500 From: "William F. Schneider" To: CHEMISTRY@www.ccl.net Cc: jim.adams@asu.edu Subject: post-doc position Opening for Quantum Chemist Postdoc: The position will involve DFT calculations of the catalytic reaction pathway of NO with Cu-exchanged zeolites. This will involve close collaboration with researchers at Ford, who are considering this material for use in automotive catalytic converters. Applicants should have extensive experience with quantum chemistry methods, and experience with calculating reaction pathways is preferred. Send resume and a brief summary of research experience via email to jim.adams@asu.edu, Prof Jim Adams, Dept. of Chemical, Bio and Materials Engineering, Arizona State University, Tempe.