DOCSLIB.ORG

Information to Users

Total Page：16

File Type：pdf, Size：1020Kb

Download full-text PDF Read full-text
Information to Users INFORMATION TO USERS The most advanced technology has been used to photograph and reproduce this manuscript from the microfilm master. UMI films the text directly from the original or copy submitted. Thus, some thesis and dissertation copies are in typewriter face, while others may be from any type of computer printer. The quality of this reproduction is dependent upon the quality of the copy submitted. Broken or indistinct print, colored or poor quality illustrations and photographs, print bleedthrough, substandard margins, and improper alignment can adversely affect reproduction. In the unlikely event that the author did not send UMI a complete manuscript and there are missing pages, these will be noted. Also, if unauthorized copyright material had to be removed, a note will indicate the deletion. Oversize materials (e.g., maps, drawings, charts) are reproduced by sectioning the original, beginning at the upper left-hand corner and continuing from left to right in equal sections with small overlaps. Each original is also photographed in one exposure and is included in reduced form at the back of the book. Photographs included in the original manuscript have been reproduced xerographically in this copy. Higher quality 6" x 9" black and white photographic prints are available for any photographs or illustrations appearing in this copy for an additional charge. Contact UMI directly to order. University Microfilms International A Bell & Howell Information C om pany 3 0 0 North Z eeb Road, Ann Arbor. Ml 48106-1346 USA 313.761-4700 800'521-0600 Order Number 9111690 Large-scale ab initio molecular electronic structure calculations Comeau, Donald Clifford, Ph.D. The Ohio State University, 1990 UMI 300 N. ZeebRd. Ann Arbor, MI 48106 L a r g e -S c a l e Ab Initio M o l e c u l a r E l e c t r o n ic S t r u c t u r e C alculations dissertation Presented in Partial Fulfillment of the Requirements for the Degree Doctor of Philosophy in the Graduate School of The Ohio State University By Donald Clifford Comeau, B.S. The Ohio State University 1990 Dissertation Committee: Approved by Charles F. Bender C. Weldon Mathews j <^> ^^jjj Russell M. Pitzer Adviser isaiant • u Diiavitbci 'u Department of Chemistry To Kathy and Kim ii A cknowledgements I would like to thank my advisor, Professor Isaiah Shavitt, for his guidance, instruction, suggestions, and support. While the friendship and support of all my fellow graduate students and post-docs is acknowledged, special assistance to this project was provided by Randy Diffenderfer, Kyungsun Kim, Melanie Pepper, Eric Stahlberg, and Bob Zellmer. Professor Russell M. Pitzer also provided help at several points. Portions of this work were supported by a Graduate School Fellowship and a Presidential Fellowship, both from The Ohio State University. Computer time was provided by the Instruction and Research Computer Center of The Ohio State University, the NASA-Lewis Research Center, Boeing Computing Services, the Pittsburgh Supercomputing Center, and the Ohio Supercomputer Center. Special thanks go to Kathy for her patience and encouragement, to Kim for her squeals of delight, and to my parents for instilling my thirst for knowledge and for guiding my early steps on the road of learning. V i t a April 26, 1961 ................................................. Born—Anchorage, Alaska 1982 .................................................................. B. S., summa cum laude, Columbia Union College, Takoma Park, Maryland 1983-198 4 .......................................................... Graduate Teaching Associate Department of Chemistry The Ohio State University Columbus, Ohio 1984-198 6 ...........................................................Graduate Research Associate Department of Chemistry The Ohio State University Columbus, Ohio 1987-1988 .......................................................... Graduate Research Associate Department of Chemistry The Ohio State University Columbus, Ohio 1989-1990 Graduate Research Associate Ohio Supercomputer Center Columbus, Ohio IV P ublications “An Ab Initio Determination of the Potential-Energy Surfaces and Rotation-Vibra- tion Energy Levels of Methylene in the Lowest Triplet and Singlet States and the Singlet-Triplet Splitting,” D. C. Comeau, I. Shavitt, P. Jensen, and P. R. Bunker, J. Chem. Phys., 90, (1989), 6491-6500. “A Progress Report on the Status of the COLUMBUS MRCI Program Sys­ tem,” R. Shepard, I. Shavitt, R. M. Pitzer, D. C. Comeau, M. Pepper, H. Lischka, P. G. Szalay, R. Ahlrichs, F. B. Brown, and J.-G. Zhao, Int. J. Quant. Chem. Symposium, 2 2 , (1988), 149-165. “The Location and Characterization of Stationary Points on Molecular Poten­ tial Energy Surfaces,” D. C. Comeau, R. J. Zellmer, and I. Shavitt, in: Geometrical Derivatives of Energy Surfaces and Molecular Properties, (P. J 0 rgenson and J. Si­ mons, eds.), D. Reidel Publishing, (1986), 243-251. F i e l d s o f S t u d y Major Field: Chemistry Theoretical Chemistry. Professor Isaiah Shavitt. v T a b l e o f C o n t e n t s DEDICATION ........................................................................................................ ii ACKNOWLEDGEMENTS ............................................................................. iii VITA ............................................................................................................................ iv LIST OF FIGURES .............................................................................................. ix LIST OF TABLES ................................................................................................. xi CHAPTER PAGE I Introduction .................................................................................................. 1 II Electronic Structure M ethods ............................................................. 4 III Potential Energy Surface Stationary Points ................................... 1 1 3.1 Potential Energy Surfaces ........................................................ 11 3.2 Gradients .......................................................................................... 12 3.3 Internal Coordinates \ . 13 3.3.1 Traditional Internal Coordinates ........................... 14 3.3.2 Nonredundant Subset of Cartesian Coordinates 16 3.4 Analytic Polynomial Potential Surfaces .......................... 19 3.5 Geometry Optimization ............................................................ 20 3.5.1 Newton-Raphson ............................................................ 20 3.5.2 Hessian U pdate ................................................................ 2 1 3.5.3 Our Method for Finding Stationary Points . .. 22 3.6 MINPT Program ............................................................................... 25 3.7 Least Squares Equations ............................................................ 26 3.8 Frequencies ...................................................................................... 33 3.9 Test Case ......................................................................................... 41 3.10 Calculations on CHs"............................................................... 41 3.11 Further W ork............................................................................... 46 IV Computer Programming .................................................................. 48 4.1 Optimization............................................................................... 50 4.1.1 Algorithm...................................................................... 50 4.1.2 Clean Code ................................................................... 52 4.1.3 Clean Inner Loops....................................................... 54 4.1.4 Computational Kernels............................................. 55 4.1.5 Unrolling Loops............................................................. 57 4.2 Portability..................................................................................... 58 4.2.1 I O ...................................................................................... 59 4.2.2 Clean Code .................................................................... 60 4.2.3 Isolate Dependencies ................................................. 61 4.2.4 Original Methods.......................................................... 62 4.2.5 MDC...................................................................................... 64 4.2.6 Logical Expressions in MDC....................................... 68 4.2.7 Com putational K e r n e ls .............................................. 69 4.3 Cray Matrix Operations......................................................... 72 4.3.1 Ordinary Matrix Multiplication.............................. 73 4.3.2 Symmetric Matrix Operations................................. 76 4.4 Formula Tape Loops ............................................................... 79 4.4.1 Distinct Row Table .................................................... 81 4.4.2 External Space Treatment....................................... 85 4.4.3 Symmetry ....................................................................... 87 4.4.4 Numbering the Configurations.............................. 88 4.4.5 Matrix Element Evaluation.................................... 93 4.4.6 Matrix Element Contributions from Integrals with External Indices ............................................... 97 4.5 Results ............................................................................................ 102 4.6 Further Work..............................................................................
Load more

Recommended publications
  • SCF and CI Studies on Ground State of Water Molecule
    Ab initio SCF and CI studies on the ground state of the water molecule. II. Potential energy and property surfaces Bruce J. Rosenberg, Walter C. Ermler, and Isaiah Shavitt Citation: J. Chem. Phys. 65, 4072 (1976); doi: 10.1063/1.432861 View online: http://dx.doi.org/10.1063/1.432861 View Table of Contents: http://jcp.aip.org/resource/1/JCPSA6/v65/i10 Published by the American Institute of Physics. Additional information on J. Chem. Phys. Journal Homepage: http://jcp.aip.org/ Journal Information: http://jcp.aip.org/about/about_the_journal Top downloads: http://jcp.aip.org/features/most_downloaded Information for Authors: http://jcp.aip.org/authors Downloaded 29 Apr 2013 to 134.76.213.205. This article is copyrighted as indicated in the abstract. Reuse of AIP content is subject to the terms at: http://jcp.aip.org/about/rights_and_permissions Ab initio SCF and CI studies on the ground state of the water molecule. II. Potential energy and property surfaces Bruce J. Rosenberg* and Walter C. Ermlert Department of Chemistry. The Ohio State University. Columbus. Ohio 43210 Isaiah Shavitt Department of Chemistry. The Ohio State University. Columbus. Ohio 43210 and Battelle Memorial Institute. Columbus. Ohio 43201 (Received 29 June 1976) Self-consistent field and configuration interaction calculations for the energy and one-electron properties of the ground state of the water molecule were carried out with a (5s4p2d/3s1p) 39-function STO basis set. The CI treatment included all single and double excitation configurations (SD) relative to the SCF configuration. and a simple formula due to Davidson was used to estimate the energy contribution of quadruple excitations and thus produce a set of corrected (SDQ) energies.
    [Show full text]
  • Curriculum Vitae Rodney J
    Revised 4/29/2017 CURRICULUM VITAE RODNEY J. BARTLETT GRADUATE RESEARCH PROFESSOR OF CHEMISTRY AND PHYSICS QUANTUM THEORY PROJECT DEPARTMENTS OF CHEMISTRY AND PHYSICS UNIVERSITY OF FLORIDA PO BOX 118435 GAINESVILLE, FLORIDA USA 32611-8435 Phone: 352-392-6974 Email: [email protected] Web Page: http://www.clas.ufl.edu/users/rodbartl BIRTH DATE: March 31, 1944 CV INDEX AREA OF SPECIALIZATION Quantum chemistry, molecular electronic structure and spectra, ab initio many-electron methods Following the initial formulation of Jiri Cizek of coupled-cluster theory with double excitations, CCD, Rod Bartlett pioneered the development of coupled-cluster (CC) theory in quantum chemistry to offer highly accurate solutions of the Schroedinger equation for molecular structure and spectra. He introduced the term ‘size-extensivity’ for many-body methods like CC that scale properly with the number of electrons; now viewed as an essential element in quantum chemistry approximations. He and his co-workers were the first to formulate and implement CC theory with all single and double excitations (CCSD), to add triples non- iteratively (CCSD[T]), iteratively, CCSDT-1, and fully, CCSDT; followed by quadruple (CCSDTQ) and pentuple excitations (CCSDTQP). He also presented a density matrix formulation for the analytical gradients (forces) for the non- variational CC method, a necessity for any widely used method in quantum chemistry. This led to the CC functional, E=0|(1+)exp(-T)Hexp(T)|0 where the forces on an atom, , become E/X=0|(1+)exp(-T)(H/X)exp(T)|0. This functional also defines the CC response and relaxed density matrices for all properties, a non-Hermitian generalization of the conventional density matrices.
    [Show full text]
  • Mathematics and Computer Science
    ANL/MC S-TM-219 Workshop Report on Large-Scale Matrix Diagonalization Methods in Chemistry Theory Institute held at Argonne National Laboratory May 20-22, 1996 edited by Cliristian H. Bischof, Ron L. Shepard, and Steven Huss-Lederman MATHEMATICS AND COMPUTER SCIENCE DIVISION Argonne Xational Laboratory, with facilities in the states of Illinois and Idaho, is owned by the United States government, and operated by The University of Chicago under the provisions of a contract with the Department of Energy. DISCLAIMER This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor any of theiiemployees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or pro- cess disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise, does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. .. I. Reproduced from the best available copy. Available to and DOE contractors from the Office of ScientificDOE and Technical Information P.O.Box 62 Oak Ridge, TN 3783 1 Prices available from (423) 576-8401 Available to the public from the National Technical information Service U.S. Department of Commerce 5285 Port Royal Road Springfield.
    [Show full text]
  • Information to Users
    INFORMATION TO USERS This manuscript has been reproduced from the microfilm master. UMI films the text directly from the original or copy submitted. Thus, some thesis and dissertation copies are in typewriter face, while others may be from any type of computer printer. The quality of this reproduction is dependent upon the quality of the copy submitted. Broken or indistinct print, colored or poor quality illustrations and photographs, print bleedthrough, substandard margins, and improper alignment can adversely affect reproduction. In the unlikely event that the author did not send UMI a complete manuscript and there are missing pages, these will be noted. Also, if unauthorized copyright material had to be removed, a note will indicate the deletion. Oversize materials (e.g., maps, drawings, charts) are reproduced by sectioning the original, beginning at the upper left-hand corner and continuing from left to right in equal sections with small overlaps. Each original is also photographed in one exposure and is included in reduced form at the back of the book. Photographs included in the original manuscript have been reproduced xerographically in this copy. Higher quality 6" x 9" black and white photographic prints are available for any photographs or illustrations appearing in this copy for an additional charge. Contact UMI directly to order. University Microfilms International A Bell & Howell Information Company 300 North Zeeb Road, Ann Arbor, Ml 48106-1346 USA 313/761-4700 800/521-0600 Order Number 9211227 Application of multireference-based correlation methods to the study of weak bonding interactions Stahlberg, Eric Alan, Ph.D. The Ohio State University, 1991 UMI 300 N.
    [Show full text]
  • Curriculum Vitae (PDF)
    Laura Gagliardi April 2021 CURRICULUM VITAE LAURA GAGLIARDI CURRENT PROFESSIONAL ADDRESS Department of Chemistry, The University of Chicago, Searle Chemistry Laboratory 5735 South Ellis Avenue, Chicago, IL 60637 Web Site: https://gagliardigroup.uchicago.edu ACADEMIC RANK Richard and Kathy Leventhal Professor of Chemistry and Molecular Engineering, University of Chicago EDUCATION Degree Institution Degree Granted M.A./M.S. University of Bologna, Italy 1992 Ph.D./J.D. University of Bologna, Italy 1997 Postdoc University of Cambridge (U.K.) 1998 - 2000 PROFESSIONAL EXPERIENCE University of Chicago Richard and Kathy Leventhal Professor Department of Chemistry, September 1 2020-present Pritzker School of Molecular Engineering, and James Franck Institute Director of the Chicago Center for Theoretical Chemistry September 1 2020-present Director of the Inorganometallic Catalyst Design Center (EFRC) 2014 – present University of Minnesota McKnight Presidential Endowed Chair 2019-2020 Distinguished McKnight University Professor 2014-2020 Professor 2009-2020 Graduate Appointment in Chemical Engineering and Materials Science 2012-2020 Director, Chemical Theory Center 2012-2020 Director, Nanoporous Materials Genome Center 2012-2014 University of Geneva (Switzerland) Associate Professor 2005 – 2009 University of Palermo (Italy) Assistant Professor, University of Palermo 2002 – 2004 University of Bologna Research Associate 2000 - 2002 1 Laura Gagliardi April 2021 RESEARCH INTERESTS AND EXPERTISE Development of novel quantum chemical methods for strongly correlated systems. Combination of first- principle methods with classical simulation techniques. The applications are focused on the computational design of novel materials and molecular systems for energy-related challenges. Special focus is devoted to modeling catalysis and spectroscopy in molecular systems; catalysis and gas separation in porous materials; photovoltaic properties of organic and inorganic semiconductors; actinides; quantum materials.
    [Show full text]
  • Information to Users
    INFORMATION TO USERS This manuscript has been reproduced from the microfilm master. UMI films the text directly from the original or copy submitted. Thus, some thesis and dissertation copies are in typewriter face, while others may be from any type o f computer printer. The quality of this reproduction is dependent upon the quality of the copy subm itted. Broken or indistinct print, colored or poor quality illustrations and photographs, print bleedthrough, substandard margins, and improper alignment can adversely affect reproduction. In the unlikely event that the author did not send UMI a complete manuscript and there are missing pages, these will be noted. Also, if unauthorized copyright material had to be removed, a note will indicate the deletion. Oversize materials (e.g., maps, drawings, charts) are reproduced by sectioning the original, beginning at the upper left-hand comer and continuing from left to right in equal sections with small overlaps. Each original is also photographed in one exposure and is included in reduced form at the back o f the book. Photographs included in the original manuscript have been reproduced xerographically in this copy. Higher quality 6” x 9” black and white photographic prints are available for any photographs or illustrations appearing in this copy for an additional charge. Contact UMI directly to order. UMI A Bell & Howell Information Company 300 North Zed) Road, Ann Arbor MI 48106-1346 USA 313/761-4700 800/521-0600 Spin-Orbit Graphical Unitary Group Approach Configuration Interaction and Applications to Uranium Compounds DISSERTATION Presented in Partial Fulfillment of the Requirements for the Degree Doctor of Philosophy in the Graduate School of The Ohio State University By Zhiyong Zhang, M.
    [Show full text]
  • Curriculum Vitae Laura Gagliardi
    Laura Gagliardi October 2020 CURRICULUM VITAE LAURA GAGLIARDI CURRENT PROFESSIONAL ADDRESS Department of Chemistry, The University of Chicago, Searle Chemistry Laboratory 5735 South Ellis Avenue, Chicago, IL 60637 Web Site: https://gagliardigroup.uchicago.edu ACADEMIC RANK Richard and Kathy Leventhal Professor of Chemistry and Molecular Engineering, University of Chicago EDUCATION Degree Institution Degree Granted M.A./M.S. University of Bologna, Italy 1992 Ph.D./J.D. University of Bologna, Italy 1997 Postdoc University of Cambridge (U.K.) 1998 - 2000 PROFESSIONAL EXPERIENCE University of Chicago Richard and Kathy Leventhal Professor Department of Chemistry, September 1 2020-present Pritzker School of Molecular Engineering, and James Franck Institute Director of the Chicago Center for Theoretical Chemistry September 1 2020-present Director of the Inorganometallic Catalyst Design Center (EFRC) 2014 – present University of Minnesota McKnight Presidential Endowed Chair 2019-2020 Distinguished McKnight University Professor 2014-2020 Professor 2009-2020 Graduate Appointment in Chemical Engineering and Materials Science 2012-2020 Director, Chemical Theory Center 2012-2020 Director, Nanoporous Materials Genome Center 2012-2014 University of Geneva (Switzerland) Associate Professor 2005 – 2009 University of Palermo (Italy) Assistant Professor, University of Palermo 2002 – 2004 University of Bologna Research Associate 2000 - 2002 1 Laura Gagliardi October 2020 RESEARCH INTERESTS AND EXPERTISE Development of novel quantum chemical methods for strongly correlated systems. Combination of first principle methods with classical simulation techniques. The applications are focused on the computational design of novel materials and molecular systems for energy-related challenges. Special focus is devoted to modeling catalysis and spectroscopy in molecular systems; catalysis and gas separation in porous materials; photovoltaic properties of organic and inorganic semiconductors; actinides; quantum materials.
    [Show full text]
  • INFORMATION to USERS This Manuscript Has
    INFORMATION TO USERS This manuscript has been reproduced from the microfilm master. UMI films the text directly from the original or copy submitted. Thus, some thesis and dissertation copies are in ^ew riter face, while others may be from any type of computer printer. The quality of this reproduction is dependent upon the quality of the copy submitted. Broken or indistinct print, colored or poor quality illustrations and photographs, print bleedthrough, substandard margins, and improper alignment can adversely affect reproduction. In the unlikely event that the author did not send UMI a complete manuscript and there are missing pages, these will be noted. Also, if unauthorized copyright material had to be removed, a note will indicate the deletion. Oversize materials (e.g., maps, drawings, charts) are reproduced by sectioning the original, beginning at the upper left-hand comer and continuing from left to right in equal sections with small overlaps. Each original is also photographed in one exposure and is included in reduced form at the back of the book. Photographs included in the original manuscript have been reproduced xerographically in this copy. Higher quality 6" x 9" black and white photographic prints are available for any photographs or illustrations appearing in this copy for an additional charge. Contact UMI directly to order. UMI University Microfilms International A Bell & Howell Information Company 300 Nortfi Zeeb Road. Ann Arbor, Ml 48106-1346 USA 313/761-4700 800/521-0600 Order Number 9505236 The graphical unitary group approach to configuration interaction calculations: An application to the dipole moment and potential energy surface of the water molecule Kedziora, Gary Steven, Jr., Ph.D.
    [Show full text]
  • Steven C. Zimmerman Roger Adams Professor of Chemistry
    Steven C. Zimmerman Roger Adams Professor of Chemistry P 217 333 6655 Department of Chemistry F 217 244 5943 Roger Adams Laboratory E [email protected] 600 S. Mathews Avenue I http://www.scs.illinois.edu/zimmerman/ University of Illinois T https://twitter.com/steveczimmerman Urbana, IL 61801-3792 Experience Academic Appointments Professor of Biophysics and Computational Biology, 2013-present Roger Adams Professor of Chemistry, 2004-present William H. and Janet G. Lycan Professor of Chemistry, 2002-2004 Professor of Chemistry, University of Illinois-Urbana; August, 1994 Associate Professor of Chemistry, University of Illinois-Urbana; August, 1991 Assistant Professor of Chemistry, University of Illinois-Urbana; August, 1985 Administrative Appointments Chancellor’s Advisor on Diversity and Cultural Understanding, 2012-2015 (20%-time appointment) Head, Department of Chemistry, University of Illinois; 2006-2012 Interim Head, Department of Chemistry, University of Illinois; 1999-2000, 2005-2006 Education University of Cambridge; Cambridge, England; Postdoctoral, 1983-1985 (with Alan R. Battersby) Columbia University; New York, New York; Ph.D., 1984; M.A., 1980 (with Ronald Breslow) University of Wisconsin; Madison, Wisconsin; B.S. with Honors, 1979 (with Hans J. Reich) Recognition External Awards and Fellowships National Science Foundation Special Creativity Award, 2021 Fellow, American Chemical Society, 2009 (Inaugural year) American Association for the Advancement of Science, 1998 Arthur C. Cope Scholar Award, American Chemical Society, 1997 Buck-Whitney Award, Eastern New York Section of American Chemical Society, 1995 Presidential Young Investigator Award, National Science Foundation, 1988-1993 Alfred P. Sloan Fellowship, 1992-1993 Camille and Henry Dreyfus Teacher-Scholar Award 1989-1992 Cyanamid Academic Award 1990 Eli Lilly Grantee 1989-1992 American Cancer Society Junior Faculty Award, 1986-1989 Additional Recognition University of Illinois Awards Larine Y.
    [Show full text]
  • Front Matter
    Cambridge University Press 978-0-521-81832-2 - Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory Isaiah Shavitt and Rodney J. Bartlett Frontmatter More information MANY-BODY METHODS IN CHEMISTRY AND PHYSICS Written by two leading experts in the field, this book explores the many- body methods that have become the dominant approach in determining molecular structure, properties, and interactions. With a tight focus on the highly popular many-body perturbation theory (MBPT) and coupled- cluster (CC) methods, the authors present a simple, clear, unified approach to describe the mathematical tools and diagrammatic techniques employed. Using this book the reader will be able to understand, derive, and confi- dently implement the relevant algebraic equations for current and even new CC methods. Hundreds of diagrams throughout the book enhance reader understanding through visualization of computational procedures, and the extensive referencing and detailed index allow further exploration of this evolving area. This book provides a comprehensive treatment of the subject for graduates and researchers within quantum chemistry, chemical physics and nuclear, atomic, molecular, and solid-state physics. Isaiah Shavitt, Emeritus Professor of Ohio State University and Adjunct Professor of Chemistry at the University of Illinois at Urbana- Champaign, developed efficient methods for multireference configuration- interaction calculations, including the graphical unitary-group approach (GUGA), and perturbation-theory extensions of such treatments. He is a member of the International Academy of Quantum Molecular Science and a Fellow of the American Physical Society, and was awarded the Morley Medal of the American Chemical Society (2000). Rodney J. Bartlett, Graduate Research Professor at the Quan- tum Theory Project, University of Florida, pioneered the development of CC theory in quantum chemistry to offer highly accurate solutions of the Schr¨odinger equation for molecular structure and spectra.
    [Show full text]
  • Analytic MR-CISD and MR-AQCC Gradients and MR-AQCC-LRT for Excited States, GUGA Spin–Orbit CI and Parallel CI Density¤
    High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit CI and parallel CI density¤ Hans Lischka,*a Ron Shepard,*b Russell M. Pitzer,*c Isaiah Shavitt,*cd Michal Dallos,a ThomasMu ller,a Pe ter G. Szalay,*e Michael Seth,f Gary S. Kedziora,g Satoshi Yabushitah and Zhiyong Zhangi a Institute for T heoretical Chemistry and Structural Biology, University of V ienna, Wa hringerstrasse17, A-1090 V ienna, Austria. E-mail: Hans.L ischka=univie.ac.at b T heoretical Chemistry Group, Chemistry Division, Argonne National L aboratory, Argonne, IL 60439, USA. E-mail: shepard.=tcg.anl.gov c Department of Chemistry, T he Ohio State University, 100 W est 18th Avenue, Columbus, OH 43210, USA. E-mail: pitzer=chemistry.ohio-state.edu, shavitt=chemistry.ohio-state.edu d Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA e Department of T heoretical Chemistry, Eo tvo s L ora nd University, P.O. Box 32, H-1518 Budapest, Hungary. E-mail: szalay=para.chem.elte.hu f Department of Chemistry, University of Calgary, University Drive 2500, Calgary, Alberta, Canada T 2N 1N4 g Department of Chemistry, Northwestern University, Evanston, IL 60208, USA h Department of Chemistry, Faculty of Science and T echnology, Keio University, 3-14-1 Hyoshi, Kohoku-ku, Y okohama 223-8522, Japan i PaciÐc Northwest National L aboratory, P.O. Box 999, Richland, W A 99352, USA Received 5th October 2000, Accepted 31st October 2000 First published as an Advance Article on the web 18th December 2000 Development of several new computational approaches within the framework of multi-reference ab initio molecular electronic structure methodology and their implementation in the COLUMBUS program system are reported.
    [Show full text]
  • Information to Users
    INFORMATION TO USERS This manuscript has been reproduced from the microfilm master. UMI films the text directly from the original or copy submitted. Thus, some thesis and dissertation copies are in typewriter face, while others may be from any type of computer printer. The quality of this reproduction is dependent upon the quality of the copy submitted. Broken or indistinct print, colored or poor quality illustrations and photographs, print bleedthrough, substandard margins, and improper alignment can adversely affect reproduction. In the unlikely event that the author did not send UMI a complete manuscript and there are missing pages, these will be noted. Also, if unauthorized copyright material had to be removed, a note will indicate the deletion. Oversize materials (e.g., maps, drawings, charts) are reproduced by sectioning the original, beginning at the upper left-hand corner and continuing from left to right in equal sections with small overlaps. Each original is also photographed in one exposure and is included in reduced form at the back of the book. Photographs included in the original manuscript have been reproduced xerographically in this copy. Higher quality 6" x 9" black and white photographic prints are available for any photographs or illustrations appearing in this copy for an additional charge. Contact UMI directly to order. University Microfilms International A Bell & Howell Information Company 3 0 0 North Z eeb R oad . Ann Arbor, Ml 4 8 1 0 6 -1 3 4 6 USA 313/761-4700 800/521-0600 Order Number 9201690 The improvement and application ofab initio electronic structure m ethods Kim, Kyungsun, Ph.D.
    [Show full text]