From yanke&$at$&qtp.ufl.edu Thu Feb 24 11:40:10 1994 Received: from qtp.ufl.edu for yanke ^%at%^ qtp.ufl.edu by www.ccl.net (8.6.4/930601.1506) id LAA24946; Thu, 24 Feb 1994 11:40:09 -0500 Received: from orange.qtp.ufl.edu (crunch.qtp.ufl.edu) by qtp.ufl.edu (4.0/4.11) id AA04803; Thu, 24 Feb 94 11:38:51 EST From: "Karen Yanke" Received: by orange.qtp.ufl.edu (4.1/4.11) id AA11684; Thu, 24 Feb 94 11:38:49 EST Date: Thu, 24 Feb 94 11:38:49 EST Message-Id: <9402241638.AA11684-!at!-orange.qtp.ufl.edu> To: jkl ^%at%^ ccl.net Cc: chemistry /at\ccl.net Subject: Applied Molecular Orbital Theory Workshop Ninth Florida Workshop on Applied Molecular Orbital Theory Dear Colleague: In your research, do many questions about molecular structure, spectra and reactivity arise? The Florida Quantum Theory Project offers the ninth edition of their popular one-week short course that will help you to answer the following questions: What is the structure of a proposed novel compound? What is the activation barrier for a potential reaction mechanism? How can I predict where to look for the vibrational or electronic spectra of a molecule to identify it? What are the structures, spectra and energetics of transient reaction intermediates? How can I assess the effect of adding a substituent on the color of a dye molecule without synthesis? Can I inexpensively screen functional molecules, such as drug derivatives, to identify the best prospects for success? How can computer graphics provide a new perspective on chemistry? How can I better understand and evaluate the quantum chemical analysis that accompanies more and more articles in the best chemical journals? If such questions are important to you, we invite you to attend our course on molecular orbital theory. The course is designed for scientists who are active researchers and recognize the potential for applying molecular orbital theory to molecules in order to provide information that is otherwise unavailable and for managers, supervisors and research directors who may be interested in an overview of recent advances in computational quantum chemistry and how they may be employed to enhance the productivity of their research unit. We invite you to learn the current developments in empirical potentials from Nigel Richards; semiempirical molecular orbital methods, such as AM1, SAM1, CNDO and INDO, from Michael Zerner; ab initio SCF theory from Yngve Ohrn; and correlated methods, many-body perturbation theory (MBPT; also known as MP) and coupled-cluster (CC) theory from Rod Bartlett; augmented with computer graphics by George Purvis of CAChe Scientific; and modern density functional theory (DFT). John Watts and Nevin Oliphant will coordinate the laboratory exercises. The staff's expertise spans the range from biomolecular applications, through organic chemistry, to the highest levels of ab initio methods and DFT. Applications are brought to life by employing a wide variety of graphics techniques to visualize the formation of chemical bonds or the potentials that molecules exert upon each other. Computer applications in chemistry are becoming essential. This is an opportunity for your research group to enhance your computational capabilities to provide results to complement the other instrumental techniques at your disposal. In addition to providing lecture material to assist you to select the right methods and to appreciate their limitations, the intent of this course is to provide "hands-on" experience with state-of-the-art computer programs executing on CAChe Scientific workstations and QTP computers. To take advantage of inexpensive plane fares that include a Saturday night stay, the course is scheduled for semester break on the campus of the University of Florida, with arrival on Sunday, May 1, and recommended departure on Sunday, May 8, 1994. Lectures are presented in the morning and early afternoon, with computer lab sessions later in the afternoon. Optionally, the computers are also available to participants in the evenings and all day Saturday, May 7, for additional work on applications. We also devote time to hear about your research problems and try to assist you in using theoretical methods to help solve them. Social events include a welcoming reception Sunday evening and dinners Monday, Wednesday and Friday that are held at the best restaurants in the area. Tuition, which includes room, dinners, coffee and detailed lecture notes, is at an inclusive $1250 per person. Enrollment will be limited to 25 participants, housed in single rooms at the Reitz Union on campus. Companions are invited to accompany a participant by payment of an additional $100 to cover the social affairs and room increment. Registration plus a check or purchase order payable to the University of Florida Research Foundation will be required before April 15, 1994, and should be sent directly to me at the Quantum Theory Project, P.O. Box 118435, University of Florida, Gainesville, FL 32611--8435. Please send your address via e-mail to Mrs. Yanke in my office and she will send you a registration form by mail or fax if you prefer (yanke ^at^ qtp.ufl.edu). We hope that you or some of your colleagues will find our course to be of interest. If we can provide any further information, please call us. Sincerely, Rodney J. Bartlett Graduate Research Professor of Chemistry and Physics