From chemistry-request@ccl.net Thu Aug 1 00:22:34 1991 Date: Wed, 31 Jul 1991 23:07 EST From: Greg Durst Subject: RE:Computaional chemistry in high schools To: CHEMISTRY@ccl.net Status: R RG>From: MCDEV1::IN%"suvx@eagle.TC.CORNELL.EDU" "Robert Gotwals" 31-JUL-1991 RG>Subj: Computational Chemistry in the high schools RG>I am looking for suggestions from computational chemistry RG>professionals on ideas, software packages, etc. for introducing RG>high school chemistry teachers and gifted students to RG>computational chemistry... Robert, I am aware of a book recently published titled "Computational Chemistry Using the PC" by Donald W. Rogers (1990). It is published by VCH Publishers, Inc., NY, NY. The book introduces computational chemistry to students that have a little experience with BASIC. It starts off with iterative methods, numerical integration, and matrix algebra. In addition there are 46 self contained computer projects and a 5.25 inch disk with the source code (MS-DOS format). The book is intended as a text book for undergraduates or beginning graduates, but some parts of it certainly might be suitable for the students you describe. Here is a list of the topics in the Contents: Iterative Methods Numerical Integration Matrices Linear Nonhomogenous Simultaneous Equations Curve Fitting Multivariate Least Squares Analysis Molecular Orbital Calculations I Molecular Orbital Calculations II Self-Consistent Field Theory Molecular Mechanics Molecular Graphics Molecular Quantum Mechanics: The Ab Initio Method Advanced Semi-Empirical MO Theory: MNDO The projects are divided into two groups, general scientific computing issues and more chemically oriented projects. The source code is provided for the more complicated projects (molecular orbital and molecular mechanics calc's) on a PC disk. This allows the student to concentrate on the results and science rather than the programming details. I really think the book might be useful to you. Good luck in your search. I think it is great that you are trying to expose some young minds to an exciting, new and *interesting* field! Greg Durst DowElanco Discovery Research From: DURST GREGORY L (MCVAX0::PWX5068) To: VMS MAIL ADDRESSEE (IN::"CHEMISTRY@ccl.net") cc: DURST GREGORY L (MCVAX0::PWX5068) From chemistry-request@ccl.net Thu Aug 1 10:53:38 1991 Date: Thu, 1 Aug 91 08:45 EDT From: Subject: HELP WITH SPIN DENSITY - MOPAC To: CHEMISTRY@ccl.net Status: R I am doing MNDO/PM3 calculations on anionic radicals using MOPAC 6.0. I would like to determine the spin density on particular atoms. I have heard the term McLachlan spin density applied in this context. I would appreciate advice on how I would extract this information from a UHF calculation. (I hope that it's not too obvio, my ignorance wil show.) Thanking you in advance. Howard Leo Le Moyne College Syracuse NY (LEOH@LEMOYNE) From chemistry-request@ccl.net Thu Aug 1 11:13:20 1991 To: compchem Subject: Overfwhelming responses! Date: Thu, 01 Aug 91 10:59:54 EDT From: Robert Gotwals Status: R Many thanks to all who responded to my request for guideance on computational chemistry for high school kids. Many of you I have responded to individually. I've been requested to post this as a "followup", which I thought was a good idea. I'll keep this group informed as to progress wse're making, based on your many suggestions. Pending a grant approval, we hope that ideas developed by us, with your guidance and comments, will develop into a series of activities in computational science to be used by many students nationwide on a variety of platforms , from the Apple IIe to the supercomputer. Thanks again, and keep those cards and letters coming! ************************************************************* * Bob Gotwals * Blair Magnet Program * * suvx@eagle.tc.cornell.edu * 313 Wayne Avenue * * SuperQuest 1991 * Silver Spring, MD 20910 * * * (301) 650-6688 * ************************************************************* From chemistry-request@ccl.net Thu Aug 1 12:02:57 1991 Date: Thu, 01 Aug 91 10:59:54 EDT From: Robert Gotwals Subject: Overfwhelming responses! To: compchem Status: R Many thanks to all who responded to my request for guideance on computational chemistry for high school kids. Many of you I have responded to individually. I've been requested to post this as a "followup", which I thought was a good idea. I'll keep this group informed as to progress wse're making, based on your many suggestions. Pending a grant approval, we hope that ideas developed by us, with your guidance and comments, will develop into a series of activities in computational science to be used by many students nationwide on a variety of platforms , from the Apple IIe to the supercomputer. Thanks again, and keep those cards and letters coming! ************************************************************* * Bob Gotwals * Blair Magnet Program * * suvx@eagle.tc.cornell.edu * 313 Wayne Avenue * * SuperQuest 1991 * Silver Spring, MD 20910 * * * (301) 650-6688 * ************************************************************* From chemistry-request@ccl.net Thu Aug 1 19:33:59 1991 Date: Thu, 1 Aug 91 22:18:57 GMT From: Joe Leonard To: chemistry%ccl.net%apgea.army.mil@crdec7.apgea.army.mil Subject: Odd request - Axel Brunger's fax number Status: R Yes, one of the stranger things on a bboard... Does anybody know Dr. Axel Brunger's fax number? Please reply directly to me... Thanks in advance! Joe Leonard Stardent Computer