From chemistry-request@ccl.net Mon Apr 20 00:31:30 1992 Received: from ohstpy.mps.ohio-state.edu for jkl by oscsunb.ccl.net (5.65c/pl1+KVa/920330.1102) id AA14756; Mon, 20 Apr 1992 00:31:27 -0400 Received: from oscsunb.ccl.net by MPS.OHIO-STATE.EDU (PMDF #12887) id <01GJ1UIW81OG8WVZO4@MPS.OHIO-STATE.EDU>; Mon, 20 Apr 1992 00:31 EDT Received: for jkl@ohstpy.mps.ohio-state.edu by oscsunb.ccl.net (5.65c/pl1+KVa/920330.1102) id AA12738; Sun, 19 Apr 1992 22:09:48 -0400 Received: from vax1.umkc.edu by oscsunb.ccl.net (5.65c/pl1+KVa/920330.1102) id AA12045; Sun, 19 Apr 1992 21:12:53 -0400 Received: from VAX1.UMKC.EDU by VAX1.UMKC.EDU (PMDF #12396) id <01GJ1LHAPCAC9PN2QV@VAX1.UMKC.EDU>; Sun, 19 Apr 1992 20:12 CST Date: Sun, 19 Apr 1992 20:12 CST From: Andy Holder Subject: Thanks Sender: chemistry-request@ccl.net To: CHEMISTRY@ccl.net Errors-To: owner-chemistry@ccl.net Message-Id: <01GJ1LHAPCAC9PN2QV@VAX1.UMKC.EDU> X-Envelope-To: jkl@ccl.net X-Vms-To: IN%"CHEMISTRY@ccl.net" Precedence: bulk Status: R Thanks to Mike Frisch for clearing up the confusion on G90 optimi- izers. As I noted in my earlier post, I would reccomend all final optimizations employ the keyword PRECISE for refinement of the gradients and accuracy in the wavefunction. As regards some of the ideas in Doug Smith's notes on optimization of undefined bonds in rings, I have never experienced this diff- iculty with AMPAC optimizers. Because the time required for an energy calculation is so much shorter than ab initio methods, it is my impression that semiempiricl optim"G~zers are a bit more "laid back" for want of a better term. This type of event was a classic case with early versions of BERNY I believe. I think that GAUSSIAN, Inc. Has repaired this though. Andy Holder =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Assistant Professor of Computational/Organic Chemistry Department of Chemistry || BITNET Addr: AHOLDER@UMKCVAX1 University of Missouri - Kansas City || Internet Addr: aholder@vax1.umkc.edu Spencer Chemistry, Room 502 || Phone Number: (816) 235-2293 Kansas City, Missouri 64110 || FAX Number: (816) 235-1717 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@ccl.net Mon Apr 20 16:03:53 1992 Received: from ohstpy.mps.ohio-state.edu for jkl by oscsunb.ccl.net (5.65c/pl1+KVa/920330.1102) id AA29120; Mon, 20 Apr 1992 16:03:50 -0400 Received: from oscsunb.ccl.net by MPS.OHIO-STATE.EDU (PMDF #12887) id <01GJ2R2GC19S8WW1CC@MPS.OHIO-STATE.EDU>; Mon, 20 Apr 1992 16:03 EDT Received: for jkl@ohstpy.mps.ohio-state.edu by oscsunb.ccl.net (5.65c/pl1+KVa/920330.1102) id AA28248; Mon, 20 Apr 1992 15:14:30 -0400 Received: from EAGLE.TC.CORNELL.EDU by oscsunb.ccl.net (5.65c/pl1+KVa/920330.1102) id AA27460; Mon, 20 Apr 1992 14:48:05 -0400 Received: by eagle.TC.CORNELL.EDU (5.61-AIX-1.2/1.6) id AA109172; Mon, 20 Apr 92 14:47:30 -0400 Date: Mon, 20 Apr 92 14:47:29 EDT From: Robert Gotwals Subject: Visualization in chemistry Sender: chemistry-request@ccl.net To: chemistry@ccl.net Cc: suvx@eagle.TC.CORNELL.EDU Errors-To: owner-chemistry@ccl.net Message-Id: <9204201847.AA109172@eagle.TC.CORNELL.EDU> X-Envelope-To: jkl@ccl.net Precedence: bulk Status: R Friends, I've been tasked with writing a chapter for an ACM monograph on scientific visuaiization for secondary science teachers. I'll be focusing on visualization in chemistry. I hope to portray what visualization is, how it is being used in chemistry, how teachers and students can get started, etc. I'm making no assumptions about limitations on platforms, as more and more high schools are getting access to larger platforms these days. I'm interested in ideas, suggestions, etc. on what to say to science educators. I've interviewed a number of people, but I'm always interested in more/different ideas. I will certainly sum up responses for the list. Basically interested in: 1. What do teachers/students need to know? 2. What is the future of visualization? 3. What are ways to get training in vusiaulzaiton techniques? 4. Wht are some example activities that students might do (no limitations on platfomrms? Anything the community can contribute will be put to good use! ************************************************************* * Bob Gotwals * Blair Magnet Program * * suvx@eagle.tc.cornell.edu * 313 Wayne Avenue * * gotwals@vax.mbhs.edu * Silver Spring, MD 20910 * * SuperQuest '91 * (301) 650-6688/6690 * * * * "What in the world ISN"T chemistry?" * **************************************************************