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Theory and Technique Lawrence Berkeley National Laboratory Lawrence Berkeley National Laboratory Title COMPUTATIONAL METHODS FOR MOLEUCLAR STRUCTURE DETERMINATION: THEORY AND TECHNIQUE Permalink https://escholarship.org/uc/item/3b7795px Author Lester, W.A. Publication Date 1980-03-14 Peer reviewed eScholarship.org Powered by the California Digital Library University of California CONTENTS Foreword v List of Invited Speakers vii Workshop Participants viii LECTURES 1 Introduction to Computational Quantum Chemistry Ernest R. Davidson 1-1 2/3 Introduction to SCF Theory Ernest R. Davidson 2/3-1 4 Semi-Empirical SCF Theory Michael C. Zerner 4-1 5 An Introduction to Some Semi-Empirical and Approximate Molecular Orbital Methods Miehael C. Zerner 5-1 6/7 Ab Initio Hartree Fock John A. Pople 6/7-1 8 SCF Properties Ernest R. Davidson 8-1 9/10 Generalized Valence Bond William A, Goddard, III 9/10-1 11 Open Shell KF and MCSCF Theory Ernest R. Davidson 11-1 12 Some Semi-Empirical Approaches to Electron Correlation Miahael C. Zerner 12-1 13 Configuration Interaction Method Ernest R. Davidson 13-1 14 Geometry Optimization of Large Systems Michael C. Zerner 14-1 15 MCSCF Calculations: Results Boaen Liu 15-1 lfi/18 Empirical Potentials, Semi-Empirical Potentials, and Molecular Mechanics Norman L. Allinger 16/18-1 iv 17 CI Calculations: Results Bowen Liu 17-1 19 Computational Quantum Chemistry: Future Outlook Ernest R. Davidson 19-1 V FOREWORD The National Resource for Computation in Chemistry (NRCC) was established as a Division of Lawrence Berkeley Laboratory (LBL) in October 1977. The functions of the NRCC may be broadly categorized as follows: (1) to make information on existing and developing computa­ tional methodologies available to all segments of the chemistry community, (2) to make state-of-the-art computational facilities (both hardware and software] accessible to the chemistry community, and (3) to foster research and development of new computational methods for application to chemical problems. Workshops are one facet of the NRCC's program for both obtaining and making available information on new developments in computationally oriented subdisciplines of chemistry. The goal of this workshop was to provide an introduction to the use of state-of-the-art computer codes for the semi-empirical and ab initio computation of the electronic structure and geometry of small and large molecules. The workshop consisted of lectures on the theoretical foundations of the codes, followed by laboratory sessions which utilized these codes. The lectures, many of which were presented by the original developers of the computational methods, provided the participants with a knowledge of the strengths and weaknesses of the various theoretical methods. The laboratories, which were conducted by NRCC and QCPE staff, provided a unique "hands-on" experience for the participants. Through the use of remote interactive terminals and a remote job entry station, they were able to utilize all of the method? presented in the lectures in an examination of chemically inte-.esting systems. vi Forty-five participants from the academic, industrial, and govern­ mental sectors attended this workshop. The material contained in these proceedings consists solely of the partially edited lecture notes provided by the guest speakers. They are reproduced here to convey the essence of the subject matter covered in the lectures to those not in attendance. The NRCC is indebted to QCPE for helping to organize this workshop, to the Indiana University Chemistry Department for making their facilities available, to the Indianapolis office of the Control Data Corporation for providing a remote job entry station, and to the Computer Science and Electronics departments at Lawrence Berkeley Laboratory for providing help and technical assistance. We also thank Drs. Michel Dupuis and John J. Wendoloski of the NRCC for their efforts in organizing this volume. The National Resource for Computation in Chemistry is supported in part by a grant from the National Science Foundation (Grant No. CHE-7721305) and the Basic Energy Sciences Division of the U.S. Department of Energy (Contract No. W-7405-ENG-48). The Quantum Chemistry Program Exchange is a self-supporting organization and is part of the Department of Chemistry of Indiana University, Bloomington, Indiana. William A. Lester, Jr., Director NRCC Vll LIST OF INVITED SPEAKERS Professor Norman L. Allinger Department of Chemistry University of Georgia Athens, Georgia Professor Ernest R. Davidson Department of Chemistry University of Washington Seattle, Washington Dr. Bowen Liu i3M Research Laboratory San Jose, California Professor William A. Goddard, III Department of Chemistry California Institute of Technology Pasadena, California Professor John Pople Department of Chemistry Carnegie-Mellon University Pittsburgh, Pennsylvania Professor Michael C. Zerner Guelph-Waterloo Centre for Graduate Work in Chemistry University of Guelph Ontario, Canada Vlll WORKSHOP PARTICIPANTS Suheil F. Abdulnur Ashok L. Cholli National Foundation for Macromolecular Science Department Cancer Research Case Western Reserve University Chemistry Department Cleveland, OH 44106 American University Washington, D.C. 20016 James R. Damewood (301)686-0039 Department of Chemistry Princeton University Stephen M. Adams Washington Road New York State Department Princeton, NJ 08544 of Health (609)452-5093 Empire State Plaza Albany, NY 12201 Charles D. Duncan (518)473-1336 Department of Chemistry University of Alabama, Birmingham Beatrice Botch Birmingham, AL 35294 Chemistry Division (205)934-4747 Argonne National Laboratory Argonne, IL 60439 Robert A. Eades (312)972-4803 Department of Chemistry 139 Smith Hall Donald Boyd University of Minnesota Eli Lilly Company Minneapolis, MN 55455 The Lilly Research Laboratories (612)373-7923 740 S. Alabama Indianapolis, IN 46206 W. Daniel Edwards (812)261-4133 Department of Chemistry University of Guelph James F. Caputo Guelph, Ontario N1G-2W1 Canada College of Pharmacy (519)824-4120 University of Iowa Iowa City, IA 52242 (319)353-3041 Paul F. Endres Chemistry Department Bowling Green State University B. Vernon Cheney Bowling Green, OH 43403 The Upjohn Company (419)372-0315 Kalamazoo, MI 49001 (616)385-7805 Gemot Frenking Technische Universitat Berlin Wai-Yim Ching Institut filr Organische Chemie Department of Physics der TU Berlin University of Missouri Strasse des 17, Juni 135 Kansas City, MO 64110 D-1000 Berlin 12, West Germany (816)276-1604 (030)314-3621 IX Donald M. Friedrich Zvi C. Kornblum Department of Chemistry School of Engineering § Chemistry Hope College The Cooper Union Holland, MI 49423 Cooper Square (616)392-5111, X.3222 New York, NY 10003 (212)254-6300, x.273 Neil M. Goldstein Department of Chemistry Sunil K. Kunnathedathi1 University of Massachusetts Department of Chemistry Amherst, MA 01003 Michigan State University (413)545-2534 East Lansing, MI 48824 (517)353-1724 Barry Gordon Department of Chemistry Munimc Lundeen New York University P.O. Box 26123 New York, NY 10003 Honolulu, HI 96825 (808)237-8500 mailing address: 153 Beach 118th St. Rockaway Park, NY 11694 Horace F. Martin (212)GR4-7567 Rhode Island Hospital 395 Eddy Street Providence, RI 02902 Kenneth W. Hedberg (401)277-5019 Department of Chemistry Oregon State University Corvallis, OR 97331 Charles W. McFarland (503)754-2371 Rohco, Inc.. 3203 Wp-st 71st Street Cleveland, OH 44102 H. Fred Henneike Chemistry Department (216)651-7300 Georgia State University University Plaza John M. McKelvey Atlanta, GA 30303 Eastman Kodak Co. (404)658-3120 B82 Research Laboratories Rochester, NY 14650 (716)458-1000, x.73335 Richard J. Johnson Department of Biochemistry Duquesne University Douglas S. McNair Pittsburgh, PA 15243 Department of Pathology 6 Medicine (412)434-6340 Baylor College of Medicine Texas Medical Center Herbert W. Jones 1220 Moursund Physics Department Houston, TX 77030 Florida A6M University (713)790-2419 Tallahassee, FL 32307 (904)599-3826 Conchita Zuazaga de Ortiz Laboratory of Neurobiology Richard T. Keys UPR Medical Sciences Campus Chemistry Department Boulevard del Valle 201 California State University, L.A. San Juan, PR 00901 (809)723-4145 5151 State University Drive Los Angeles, CA 90032 (213)244-3232 X Alejandro Pisanty William D. Stanbro Facultad de Quimica Applied Physics Laboratory Universidad Nacional de Mexico Johns Hopkins University Johns Hopkins Road mailing address: Laurel, MD 20810 Miami 78 (301)953-7100, X.2480 Mexico 18 D.F., Mexico 5 48-82-10 Trina Valencich Chemistry Department Patricia L.M. Plummer California State University, L.A. Physics § Cloud Physics 5151 State University Drive University of Missouri, Rolla Los Angeles, CA 90291 Rolla, MO 6S401 (314)341-4340 (213)244-3250 Ming-Yu Rachel Wang Ronald D. Poshusta Chemistry Department Chemistry Department Whitworth College Washington State University Hawthorne Avenue Pullman, WA 99164 Spokane, WA 99251 (509)335-3362 (509)466-1000, x.510 P. L. Prasad Philip Warner Department of Chemistry Department of Chemistry Syracuse University Iowa Scate University Syracuse, NY 13210 Ames, IA 50011 (315)423-3697 (515)294-2788 Nelson G. Rondon Herschel J. R. Weintraub Department of Chtmistry Louisiana State University Department of Medicinal Chemistry Baton Rouge, LA 70803 School of Pharmacy (504)388-2985 Purdue University West Lafayette, IN 47907 (317)749-2509 Michael J. Rothman Chemistry Department University of Michigan Carter T. White Ann Arbor, MI 48109 Naval Research Laboratory (313)764-8229 Code 6171 Washington, D.C.
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